{"meta":{"page":1,"per_page":50,"max_per_page":100,"total":69,"total_is_capped":false,"direct_labels_cover":0,"predictions_cover":69,"direct_label_status":"direct model label, unvalidated","prediction_status":"machine_predicted_unvalidated (Codex and Gemma teacher distillation)","score_status":"score_only:v0-immature-baseline (scores rank; they never assert a category)","snapshot":{"source":"OpenAlex, pinned release, all 482 partitions","release":"2026-06-24","frame_built":"2026-07-12"},"query_hash":"e63f06cabe28","filters":{"venue":"Journal of Computer-Aided Molecular Design"}},"results":[{"id":"W1990399577","doi":"10.1007/s10822-011-9440-2","title":"Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information","year":2011,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":687,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia","funders":"Bundesministerium für Bildung und Forschung; Alexander von Humboldt-Stiftung","keywords":"Computer science; Cheminformatics; Chemical database; Set (abstract data type); Database; Resource (disambiguation); World Wide Web; Variety (cybernetics); Web application; Domain (mathematical analysis); Data mining; Data science; Artificial intelligence; Bioinformatics","retraction":null,"screen_n_in":null,"score":{"opus":0.1270910022138917,"gpt":0.2838176523126851,"spread":0.1567266500987934,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0018243,0.0002179012,0.000388828,0.0002677542,0.00004207205,0.0002224538,0.001598558,0.0001126897,0.000001024484],"category_scores_gemma":[0.00018597,0.0002090782,0.00009705152,0.0001473442,0.00003905021,0.004093635,0.0009683536,0.0002729878,4.772758e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001209466,"about_ca_system_score_gemma":0.0005550478,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001583419,"about_ca_topic_score_gemma":4.648175e-8,"domain_scores_codex":[0.997601,0.00007398938,0.001100541,0.0002854609,0.0006871314,0.0002519122],"domain_scores_gemma":[0.9981109,0.0002322429,0.0006782218,0.0004973035,0.0002986609,0.0001826512],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001422801,0.0003242382,0.000002404231,0.00008409517,0.0001531855,0.00001400274,0.001449901,0.8649133,0.0198753,0.005108286,0.000266298,0.1076667],"study_design_scores_gemma":[0.0009454956,0.00009146416,0.000005358978,0.00007936838,0.00002925,0.00009132852,0.00001283112,0.9357615,0.05512292,0.007593591,0.00007162286,0.0001952778],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1501888,0.0001230944,0.84924,0.0001033754,0.00009507569,0.0002110488,0.000009877104,0.0000164356,0.00001229643],"genre_scores_gemma":[0.2965167,0.000008439628,0.7032626,0.0001307802,0.00003856526,0.000003043593,0.00002937592,0.00001005662,4.754129e-7],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.1463279,"threshold_uncertainty_score":0.8525961,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2008505552","doi":"10.1007/s10822-014-9747-x","title":"FreeSolv: a database of experimental and calculated hydration free energies, with input files","year":2014,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":523,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Western University","funders":"Division of Chemistry; National Institute of General Medical Sciences; National Institutes of Health; Stony Brook University; National Science Foundation","keywords":"PubChem; Database; Computer science; Solvation; Online database; Data mining; Information retrieval; Chemistry; Molecule","retraction":null,"screen_n_in":null,"score":{"opus":0.005943997801423863,"gpt":0.2130954785454216,"spread":0.2071514807439978,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002515379,0.000172324,0.0002548188,0.00008659851,0.00003737328,0.00002911232,0.0002428614,0.0001062796,0.0000026901],"category_scores_gemma":[0.00004731303,0.0001385603,0.00007275541,0.00007561177,0.00008887238,0.00001513149,0.0001253174,0.0001018836,1.366838e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000105548,"about_ca_system_score_gemma":0.0000854918,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001036402,"about_ca_topic_score_gemma":0.000002355186,"domain_scores_codex":[0.9989258,0.0001706954,0.0003457864,0.0001883663,0.0002271707,0.0001421709],"domain_scores_gemma":[0.9990084,0.00002334035,0.000347427,0.0003514293,0.0001706697,0.00009869784],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002813754,0.00005519262,0.00005519604,0.0000169575,0.0001193085,0.00003456846,0.0000363309,0.009618511,0.9876161,0.0003533827,0.0004362511,0.001376877],"study_design_scores_gemma":[0.001740698,0.002360489,0.0002032777,0.00008535411,0.00005269823,0.000334102,0.00001192038,0.01626162,0.9780585,0.0002780936,0.0004303951,0.000182895],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4295149,0.0009089134,0.5694025,0.00002185738,0.0000434219,0.00007909378,0.000004931659,0.000002935621,0.00002154446],"genre_scores_gemma":[0.8425359,0.00003451981,0.1571109,0.0001422213,0.000122132,0.000002328573,0.00002840926,0.00001833929,0.000005279232],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.413021,"threshold_uncertainty_score":0.5650327,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1966363041","doi":"10.1007/s10822-010-9350-8","title":"The SAMPL2 blind prediction challenge: introduction and overview","year":2010,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":211,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Western University","funders":"","keywords":"Tautomer; Molecule; Phase (matter); Transfer (computing); Computer science; Chemistry; Field (mathematics); Process (computing); Energy transfer; Gas phase; Energy (signal processing); Aqueous solution; Current (fluid); Computational chemistry; Statistical physics; Chemical physics; Thermodynamics; Physical chemistry; Mathematics; Statistics; Physics; Stereochemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.03149215068116596,"gpt":0.2967056515452386,"spread":0.2652135008640727,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00292763,0.0001864626,0.0002531565,0.0001984057,0.0002265634,0.0004638873,0.0008045092,0.00008639372,0.000003293922],"category_scores_gemma":[0.0002361081,0.0001392538,0.0001400368,0.000338817,0.00009216779,0.0007004648,0.0002298038,0.0005808783,0.000003530988],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003827447,"about_ca_system_score_gemma":0.0002099639,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001408297,"about_ca_topic_score_gemma":9.59984e-7,"domain_scores_codex":[0.9975745,0.000666739,0.0006030335,0.0002974,0.0006251684,0.0002331229],"domain_scores_gemma":[0.9976593,0.0007599242,0.0004897394,0.0004780443,0.0004585945,0.0001543575],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001484703,0.0002098267,0.00001770852,0.00003596796,0.000236358,0.0001189983,0.0004563017,0.0812974,0.0236576,0.1815579,0.004146839,0.7081167],"study_design_scores_gemma":[0.00187114,0.001274512,0.002513877,0.00007362554,0.00007758389,0.002794049,0.00001361596,0.7730327,0.008666785,0.1707685,0.03854286,0.0003707729],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01663924,0.001612203,0.9710665,0.007395089,0.003013571,0.0002066513,6.630469e-7,0.00003499441,0.0000311299],"genre_scores_gemma":[0.1587658,0.0006507868,0.8381879,0.0003248504,0.002026163,0.000006685976,0.00000111363,0.0000236485,0.00001307654],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.7077459,"threshold_uncertainty_score":0.5678606,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2081454243","doi":"10.1007/s10822-014-9718-2","title":"Blind prediction of solvation free energies from the SAMPL4 challenge","year":2014,"lang":"en","type":"review","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":159,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Western University","funders":"Division of Chemistry; National Institute of General Medical Sciences; National Institutes of Health; National Science Foundation","keywords":"Solvation; Solvent models; Force field (fiction); Statistical physics; Range (aeronautics); Computer science; Molecule; Computational chemistry; Mathematics; Chemistry; Physics; Materials science; Artificial intelligence; Quantum mechanics","retraction":null,"screen_n_in":null,"score":{"opus":0.03435021278090787,"gpt":0.2743713639772237,"spread":0.2400211511963158,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0006735157,0.0003974445,0.001114176,0.0001277557,0.00005861434,0.00004877276,0.0009848572,0.0005303094,0.00000342323],"category_scores_gemma":[0.0001502683,0.0002622494,0.0007700789,0.000129259,0.00008508033,0.000009122532,0.0002181065,0.0003848109,8.416663e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003077767,"about_ca_system_score_gemma":0.0003069852,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005834269,"about_ca_topic_score_gemma":0.000001859435,"domain_scores_codex":[0.9974263,0.00060726,0.00111194,0.0002976653,0.0003593148,0.000197459],"domain_scores_gemma":[0.9968758,0.0001412458,0.001758206,0.0008150637,0.0003420373,0.00006760458],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0001336237,0.00008571486,0.000001350788,0.001070256,0.001556339,0.00002343125,0.00005281443,0.003203954,0.005844489,0.0003010232,0.004367002,0.98336],"study_design_scores_gemma":[0.001623256,0.002113963,0.00001086394,0.004328094,0.001451005,0.0002573106,0.000009127265,0.001082598,0.005191091,0.004253214,0.9791777,0.000501761],"study_design_candidate":"design_other","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.0001068333,0.5021921,0.4970459,0.00002516628,0.0003414388,0.0002289809,0.00004313587,0.000003554039,0.00001287808],"genre_scores_gemma":[0.0009530322,0.959885,0.03707295,0.0001066953,0.001684396,0.00001217465,0.0002187272,0.00006009241,0.000006935434],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.9828582,"threshold_uncertainty_score":0.999983,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2080147369","doi":"10.1007/s10822-009-9317-9","title":"Docking flexible ligands in proteins with a solvent exposure- and distance-dependent dielectric function","year":2010,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":92,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Canadian Institutes of Health Research","keywords":"Conformational isomerism; Ligand (biochemistry); Chemistry; Crystallography; Docking (animal); Solvent models; Computational chemistry; Chemical physics; Solvation; Molecule","retraction":null,"screen_n_in":null,"score":{"opus":0.005172860577626489,"gpt":0.2088428421047251,"spread":0.2036699815270986,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003994427,0.0001932312,0.0002450151,0.0001541091,0.00005415655,0.00007041759,0.000173718,0.0001511903,0.000001751802],"category_scores_gemma":[0.00002653792,0.0001544723,0.0000753549,0.0001565017,0.00004393275,0.00001607258,0.00005610942,0.0003648986,2.765777e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000019408,"about_ca_system_score_gemma":0.0001535167,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004182899,"about_ca_topic_score_gemma":0.00002236245,"domain_scores_codex":[0.9988423,0.00006595108,0.0003569422,0.0002419882,0.0002525568,0.0002402455],"domain_scores_gemma":[0.9992176,0.00001423136,0.000285586,0.0002239079,0.0001492581,0.0001093658],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000768082,0.0000838147,0.0008888919,0.0000230709,0.00009370158,0.0001554849,0.00004101232,0.006465018,0.9775401,0.0003717383,0.00002393288,0.01354514],"study_design_scores_gemma":[0.003526078,0.006602306,0.004041329,0.0001411909,0.00008985014,0.001208289,0.00001654255,0.00523061,0.974667,0.003040876,0.000974167,0.0004617894],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4352914,0.000579631,0.5637577,0.00003707259,0.0001132343,0.0001858362,4.841699e-7,0.000004548608,0.00003007223],"genre_scores_gemma":[0.9658985,0.00007082432,0.03361825,0.0001325669,0.0002242866,0.00001122189,0.000003349688,0.00002463169,0.00001633739],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5306071,"threshold_uncertainty_score":0.6299199,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2133725039","doi":"10.1007/s10822-011-9505-2","title":"Druggability of methyl-lysine binding sites","year":2011,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Degradation and Inhibitors","field":"Biochemistry, Genetics and Molecular Biology","cited_by":73,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Structural Genomics Consortium; University of Toronto","funders":"Canadian Institutes of Health Research; Wellcome Trust; Research and Innovation Foundation; Genome Canada; Pfizer","keywords":"Druggability; Bromodomain; Lysine; Epigenetics; Histone; Computational biology; Acetylation; Chromatin; Biology; Biochemistry; Chemistry; Gene; Amino acid","retraction":null,"screen_n_in":null,"score":{"opus":0.03674491867173264,"gpt":0.2509044465577246,"spread":0.214159527885992,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009060004,0.0001668096,0.000312351,0.000162078,0.00003524195,0.00001641884,0.000335386,0.0001219922,0.00003969967],"category_scores_gemma":[0.0001592456,0.00014633,0.0002783103,0.0001713264,0.00008494079,0.00001447579,0.00009097538,0.0001375169,0.000003545232],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001735403,"about_ca_system_score_gemma":0.0001242885,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003238556,"about_ca_topic_score_gemma":2.892059e-7,"domain_scores_codex":[0.9984093,0.0003208948,0.0006387482,0.0001915522,0.0002625246,0.0001769786],"domain_scores_gemma":[0.9985447,0.00002909381,0.0005914092,0.0003204746,0.0003948769,0.0001194262],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001635837,0.0001595641,0.00028779,0.00001931337,0.0001492476,0.00002467244,0.00007238842,0.0002472592,0.9942886,0.0001166218,0.001144236,0.00332676],"study_design_scores_gemma":[0.0006105299,0.001143655,0.0004050769,0.00003876915,0.00004386615,0.00006904382,0.00001544781,0.0003240748,0.995718,0.0005102778,0.0009735056,0.0001477622],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4736805,0.0004427499,0.5254055,0.00003681716,0.000153054,0.0001088911,0.000001731004,0.000004338348,0.0001664618],"genre_scores_gemma":[0.8482472,0.00004616392,0.1513929,0.0001070857,0.0001492292,0.00000181232,0.000006253936,0.00001795688,0.00003139338],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.3745667,"threshold_uncertainty_score":0.5967164,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2024216557","doi":"10.1007/s10822-012-9568-8","title":"The SAMPL3 blind prediction challenge: transfer energy overview","year":2012,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":72,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Western University","funders":"","keywords":"Solvation; Molecule; Set (abstract data type); Transfer (computing); Field (mathematics); Energy transfer; Energy (signal processing); Path (computing); Computational chemistry; Biphenyl; Chemistry; Statistical physics; Computer science; Chemical physics; Physics; Mathematics; Organic chemistry; Quantum mechanics","retraction":null,"screen_n_in":null,"score":{"opus":0.06186547229537633,"gpt":0.303661812609395,"spread":0.2417963403140186,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003130659,0.0002678589,0.0003627516,0.0002325849,0.0002222816,0.0003122094,0.001354674,0.0001023061,0.000005578675],"category_scores_gemma":[0.00007716494,0.0001975282,0.0003681341,0.0005001718,0.00006264803,0.00114104,0.0001775225,0.0003374894,0.000007203168],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001143217,"about_ca_system_score_gemma":0.0002779363,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002921259,"about_ca_topic_score_gemma":4.410065e-7,"domain_scores_codex":[0.9958904,0.001523138,0.000845958,0.000246216,0.001001952,0.0004923543],"domain_scores_gemma":[0.9972942,0.001167842,0.0003080545,0.00053419,0.00040116,0.0002945277],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001607734,0.0004847168,0.00001711309,0.00003032847,0.0004290628,0.0001067007,0.0008143416,0.2034789,0.00246453,0.3372745,0.002419485,0.4523196],"study_design_scores_gemma":[0.003954974,0.002059787,0.002309823,0.0003269859,0.0002148613,0.002240348,0.00002890554,0.7620831,0.01926545,0.1084442,0.09818126,0.0008902922],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.001937204,0.01091028,0.9831357,0.001533811,0.002140732,0.0001594934,0.000001403267,0.00004518953,0.0001361812],"genre_scores_gemma":[0.5119259,0.001474945,0.4842536,0.0009971086,0.001263835,0.00001375375,0.000001848407,0.00004299315,0.00002591879],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.5586042,"threshold_uncertainty_score":0.8054967,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2008792691","doi":"10.1007/s10822-014-9738-y","title":"SAMPL4, a blind challenge for computational solvation free energies: the compounds considered","year":2014,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":56,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Solvation; Chemistry; Boiling point; Thermodynamics; Implicit solvation; Computational chemistry; Physical chemistry; Molecule; Organic chemistry; Physics","retraction":null,"screen_n_in":null,"score":{"opus":0.04966396731446941,"gpt":0.2982730613330856,"spread":0.2486090940186161,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.003667172,0.0003389434,0.0005529689,0.0004019141,0.0003017284,0.0005306783,0.002171337,0.0001150323,0.000003531276],"category_scores_gemma":[0.0006547394,0.000272101,0.0004230833,0.0004705323,0.0001342421,0.0006609635,0.0003642448,0.0003230088,0.000004365956],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001159074,"about_ca_system_score_gemma":0.0005602369,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003595036,"about_ca_topic_score_gemma":0.000001155195,"domain_scores_codex":[0.9956636,0.001343289,0.001107714,0.0004281898,0.001059156,0.0003980128],"domain_scores_gemma":[0.9907895,0.005936574,0.001052797,0.0007478645,0.001294342,0.0001789682],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00009918153,0.0001360892,0.000002566221,0.00002232518,0.0001413643,0.00001706563,0.0003113105,0.815262,0.001089812,0.1628882,0.00434989,0.01568013],"study_design_scores_gemma":[0.002495372,0.0007250808,0.0001478695,0.0000517185,0.00004159473,0.0002243812,0.00001104857,0.6855799,0.001611311,0.3064388,0.002438531,0.0002343807],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.005691804,0.0003292691,0.9861129,0.006116978,0.001061755,0.0005123408,0.00000488453,0.00006190364,0.0001081709],"genre_scores_gemma":[0.3616713,0.000007040022,0.636594,0.001304211,0.0003715243,0.00001664304,0.000005505976,0.00002431492,0.000005452305],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.3559795,"threshold_uncertainty_score":0.9999731,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2034555045","doi":"10.1007/s10822-009-9309-9","title":"Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability","year":2009,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":48,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Women's Health Research Institute","funders":"","keywords":"Quantitative structure–activity relationship; In silico; Drug discovery; Classifier (UML); Metabolic stability; Computer science; Stability (learning theory); Feature selection; Artificial intelligence; Identification (biology); Machine learning; Computational biology; Bayesian probability; Data mining; Bioinformatics; Biology; Biochemistry; Gene","retraction":null,"screen_n_in":null,"score":{"opus":0.03892183850764915,"gpt":0.305450469251546,"spread":0.2665286307438968,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002048317,0.0002516802,0.0005929335,0.000221066,0.0001549865,0.0001773444,0.0005754942,0.00009435879,4.188099e-7],"category_scores_gemma":[0.00009490908,0.0002385553,0.0001942377,0.0001748491,0.0001143353,0.000652244,0.0001396378,0.0001401459,2.471057e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000829025,"about_ca_system_score_gemma":0.00034707,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001534888,"about_ca_topic_score_gemma":0.000001216428,"domain_scores_codex":[0.997225,0.0003587141,0.00131488,0.0004216015,0.0004242347,0.0002555366],"domain_scores_gemma":[0.9971033,0.0005315348,0.001033569,0.0003473179,0.000857281,0.0001269724],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002381349,0.0001591544,0.00003795319,0.0001677426,0.00009755979,0.000003329946,0.001471155,0.02200022,0.9401755,0.01028319,0.00002076058,0.02534528],"study_design_scores_gemma":[0.001468091,0.0006635017,0.004194196,0.00005371039,0.00004191443,0.000074993,0.00002639194,0.1761871,0.7663975,0.05067656,0.000009231917,0.0002067491],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4762257,0.0002414311,0.5229246,0.00008148773,0.00007541712,0.0004330923,0.00001001896,0.000007482241,7.724523e-7],"genre_scores_gemma":[0.5005835,0.000002090633,0.4993452,0.0000310236,0.00002204956,0.00000399201,0.000003312716,0.000007588857,0.000001197214],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.173778,"threshold_uncertainty_score":0.9728004,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2023363753","doi":"10.1007/s10822-011-9475-4","title":"Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson–Boltzmann surface area calculations","year":2011,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Fullerene Chemistry and Applications","field":"Chemistry","cited_by":47,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Molecular dynamics; Molecular mechanics; HIV-1 protease; Protease; Chemistry; Fullerene; Computational chemistry; Hydrogen bond; Docking (animal); Binding energy; Enzyme; Molecule; Biochemistry; Organic chemistry; Physics; Atomic physics","retraction":null,"screen_n_in":null,"score":{"opus":0.03023031983313904,"gpt":0.2391634214600026,"spread":0.2089331016268636,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0003426136,0.0004845295,0.0006933011,0.0001640347,0.0001357945,0.0000713632,0.000619112,0.000307102,0.00006724329],"category_scores_gemma":[0.0001061983,0.0005006907,0.0003320537,0.0005283096,0.00008248411,0.0002021516,0.0002464773,0.000487444,0.000004210749],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001920053,"about_ca_system_score_gemma":0.0002881965,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001554217,"about_ca_topic_score_gemma":6.84967e-7,"domain_scores_codex":[0.9972066,0.00007971741,0.001159057,0.0004987383,0.0006233181,0.0004325159],"domain_scores_gemma":[0.9973127,0.0001042118,0.0009285184,0.0006724916,0.0005922313,0.0003898171],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000107068,0.0004916118,0.00002516857,0.0001524226,0.0003131852,0.0002313465,0.0005290732,0.04127521,0.9513087,0.005040526,0.0001667955,0.0003588926],"study_design_scores_gemma":[0.001302913,0.0001901997,0.000008030041,0.0004580558,0.0002138632,0.0003198882,0.0001029332,0.04385659,0.9513245,0.001487837,0.0002504793,0.000484707],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3918874,0.0002684744,0.6068839,0.0002250148,0.00005690695,0.0002302086,0.0000360782,0.00002926822,0.0003827002],"genre_scores_gemma":[0.7354073,0.00002187385,0.2642457,0.0001130321,0.00005361228,0.00001638291,0.00003010595,0.00006895249,0.00004299561],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.3435198,"threshold_uncertainty_score":0.9997445,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2538276222","doi":"10.1007/s10822-016-9986-0","title":"Compilation and physicochemical classification analysis of a diverse hERG inhibition database","year":2016,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":41,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Glycemic Index Laboratories","funders":"","keywords":"hERG; Lipophilicity; chEMBL; Chemistry; Drug discovery; Quantitative structure–activity relationship; Computational biology; Combinatorial chemistry; Computational chemistry; Stereochemistry; Biophysics; Biology; Biochemistry; Potassium channel","retraction":null,"screen_n_in":null,"score":{"opus":0.04396314257522196,"gpt":0.3007815199154171,"spread":0.2568183773401951,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009840642,0.0001522265,0.0004020877,0.0006372045,0.00004271349,0.00007194903,0.0003527406,0.0000533881,0.000005039697],"category_scores_gemma":[0.0001316405,0.0001191951,0.0002200815,0.0009415328,0.00007052409,0.0008698301,0.0001840377,0.0001018856,0.000001597189],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008016192,"about_ca_system_score_gemma":0.0001406003,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001542201,"about_ca_topic_score_gemma":2.125151e-7,"domain_scores_codex":[0.9977901,0.0005675721,0.0006393177,0.0002788308,0.0005798854,0.0001443012],"domain_scores_gemma":[0.9975184,0.0007124734,0.0007876713,0.0003485921,0.0004887111,0.0001442139],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001075492,0.0002598698,0.0003289639,0.00002357339,0.0007021905,0.00008265764,0.0002289081,0.06324996,0.8374645,0.0256893,0.0003010015,0.07156158],"study_design_scores_gemma":[0.001228997,0.0002996315,0.01727547,0.0001767372,0.000443024,0.00007938396,0.00001041418,0.8439768,0.1258649,0.01037761,0.00004192525,0.0002251096],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1972066,0.00006881161,0.802063,0.00042622,0.0001029098,0.00009203971,0.00001580127,0.00001466853,0.000009963111],"genre_scores_gemma":[0.6468415,0.00001861145,0.3529889,0.0000892445,0.00004494737,0.000001270696,0.000008329908,0.000005839202,0.000001388541],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.7807269,"threshold_uncertainty_score":0.4860635,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1992854159","doi":"10.1007/s10822-010-9336-6","title":"Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism","year":2010,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Pharmacogenetics and Drug Metabolism","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":38,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Women's Health Research Institute","funders":"","keywords":"Docking (animal); Homology modeling; Ligand (biochemistry); Homology (biology); Chemistry; Stereochemistry; Binding site; Cytochrome P450; Crystallography; Enzyme; Receptor; Biochemistry; Amino acid; Medicine","retraction":null,"screen_n_in":null,"score":{"opus":0.138608847137257,"gpt":0.4108136456716016,"spread":0.2722047985343446,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.002027135,0.0003492056,0.001025763,0.0006037188,0.00007959193,0.00001954084,0.0006772914,0.0003775402,0.00009218835],"category_scores_gemma":[0.00008189225,0.0003308115,0.000419002,0.0003985358,0.0002289122,0.0001385003,0.0001697283,0.001130431,0.000006009978],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002242286,"about_ca_system_score_gemma":0.0005163252,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006762061,"about_ca_topic_score_gemma":0.000001057254,"domain_scores_codex":[0.9966155,0.0007893486,0.001365538,0.0002851079,0.0004441653,0.0005003454],"domain_scores_gemma":[0.9969009,0.0002645918,0.001137665,0.0003428005,0.0008279639,0.000526041],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004157126,0.0002877863,0.00005951653,0.00003296558,0.0003698296,0.0001276221,0.000321548,0.3418084,0.6536139,0.0006330652,0.0001779971,0.002151693],"study_design_scores_gemma":[0.0022817,0.0003152331,0.0006679413,0.00002770804,0.0007172091,0.0003524679,0.000005318501,0.2907304,0.7015265,0.002160649,0.000982655,0.0002321786],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5624073,0.0006648393,0.4356807,0.00008458741,0.0007949508,0.0002583121,0.00003589545,0.000008863633,0.00006459897],"genre_scores_gemma":[0.8287528,0.0001244602,0.1699907,0.0007213742,0.0003504656,0.00000443922,0.000001963581,0.00004127853,0.00001242634],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2663456,"threshold_uncertainty_score":0.9999144,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1963607000","doi":"10.1007/s10822-008-9221-8","title":"CONFIRM: connecting fragments found in receptor molecules","year":2008,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":38,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Women's Health Research Institute","funders":"","keywords":"Fragment (logic); Docking (animal); Novelty; Molecule; Computer science; Stereochemistry; Chemistry; Algorithm; Mathematics; Computational biology; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.04347122812678477,"gpt":0.2911631860931095,"spread":0.2476919579663247,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.001694685,0.0002977666,0.0005642526,0.0006107362,0.0001337525,0.0001847615,0.001346672,0.0001043555,0.00001176121],"category_scores_gemma":[0.000298279,0.0002989057,0.0002351942,0.0009016051,0.00006688934,0.0007854577,0.0002889314,0.0004583907,0.00002114389],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001879124,"about_ca_system_score_gemma":0.0005145579,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001046995,"about_ca_topic_score_gemma":5.208295e-7,"domain_scores_codex":[0.9960421,0.001167168,0.001062209,0.0004122078,0.0008934619,0.0004228612],"domain_scores_gemma":[0.9971777,0.0009358689,0.0007245887,0.0004278359,0.0005180672,0.0002158919],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00008565543,0.000318006,0.0001297754,0.00002470031,0.0001476953,0.002713201,0.0009910038,0.9429352,0.01357115,0.009221599,0.00101441,0.02884755],"study_design_scores_gemma":[0.003594045,0.001154774,0.003043523,0.0004231057,0.00002699533,0.003970583,0.00003485167,0.9332407,0.03118363,0.02081544,0.00175476,0.0007575687],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1713507,0.0005030709,0.8265883,0.0003439974,0.00084843,0.0002034429,5.857163e-7,0.00003922055,0.000122221],"genre_scores_gemma":[0.3927056,0.00002238873,0.6066589,0.0004650223,0.0001168673,0.000002734108,7.858838e-7,0.00002077323,0.000006896283],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.2213549,"threshold_uncertainty_score":0.9999463,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1965216736","doi":"10.1023/b:jcam.0000047814.85293.da","title":"Three-dimensional quantitative structure-activity and structure-selectivity relationships of dihydrofolate reductase inhibitors","year":2004,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Pneumocystis jirovecii pneumonia detection and treatment","field":"Medicine","cited_by":37,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Dalhousie University; Queen's University","funders":"","keywords":"Quantitative structure–activity relationship; Dihydrofolate reductase; Test set; Similarity (geometry); Chemistry; Steric effects; Outlier; Cross-validation; Molecular descriptor; Biological system; Stereochemistry; Mathematics; Artificial intelligence; Computer science; Biology; Enzyme; Biochemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.02455225887404489,"gpt":0.2633595431814473,"spread":0.2388072843074024,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003432077,0.000274323,0.0006309889,0.0003649074,0.0001265712,0.0000278685,0.00007717865,0.0001476541,0.000007582932],"category_scores_gemma":[0.0001748728,0.0002249437,0.0001918456,0.0003383778,0.0001334416,0.0002019593,0.00004154738,0.0006101923,9.493338e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002080926,"about_ca_system_score_gemma":0.0003634007,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003723926,"about_ca_topic_score_gemma":0.00001697674,"domain_scores_codex":[0.998133,0.0002628257,0.000573747,0.0002730266,0.0005442362,0.0002131335],"domain_scores_gemma":[0.9982342,0.0002244936,0.0007016073,0.0002208919,0.0003627695,0.0002560289],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.001047887,0.0002973045,0.000717353,0.00004253583,0.0004964333,0.0005909881,0.0001442206,0.03081637,0.9626217,0.0005221218,0.00002658858,0.002676451],"study_design_scores_gemma":[0.005570648,0.00458899,0.06391793,0.0003643061,0.0004761552,0.005088062,0.000009848948,0.007299448,0.8943421,0.01805292,0.000013307,0.0002763278],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.674131,0.000314038,0.3247401,0.0003154133,0.0002070686,0.0002641508,0.00001079091,0.00001373769,0.00000371813],"genre_scores_gemma":[0.9081335,0.00000900282,0.09169821,0.00005350174,0.00007392858,0.000001238219,0.000002893401,0.00002612416,0.000001596502],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2340025,"threshold_uncertainty_score":0.917294,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2088830892","doi":"10.1007/s10822-014-9715-5","title":"Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge","year":2014,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":34,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"National Research Council Canada","funders":"","keywords":"Docking (animal); Affinities; Integrase; Binding affinities; Virtual screening; Solvation; Chemistry; Binding site; Human immunodeficiency virus (HIV); Computational chemistry; Computational biology; Molecular dynamics; Computer science; Stereochemistry; Biology; Molecule","retraction":null,"screen_n_in":null,"score":{"opus":0.03755002229013055,"gpt":0.2753548176473706,"spread":0.23780479535724,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003721429,0.0001961113,0.0002428689,0.00005742953,0.0001044096,0.00008708647,0.0002730589,0.0001421179,0.000002495106],"category_scores_gemma":[0.00008174825,0.0001432702,0.0001249023,0.00006671841,0.00005983216,0.00001416071,0.0001364521,0.0002320334,4.677213e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001915895,"about_ca_system_score_gemma":0.00005911235,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002499001,"about_ca_topic_score_gemma":0.00000742404,"domain_scores_codex":[0.9987864,0.0002831939,0.0003242666,0.000249034,0.0001670225,0.000190108],"domain_scores_gemma":[0.9989756,0.0001052379,0.0003707333,0.0002699542,0.0001849039,0.00009351293],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004184525,0.00005993219,0.00006296788,0.000009456093,0.0004342381,0.00004319072,0.0002086798,0.01893067,0.7709367,0.001941217,0.0004540622,0.2065004],"study_design_scores_gemma":[0.003775161,0.00364509,0.001550504,0.0004045496,0.0002859957,0.000611642,0.0001893361,0.07682263,0.8220693,0.04444849,0.04529264,0.0009046837],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1366802,0.001134102,0.8609497,0.0008101091,0.00029173,0.00006844591,0.000002145698,0.000006783301,0.00005680877],"genre_scores_gemma":[0.9794832,0.0005292155,0.01870445,0.0005863647,0.000648552,0.000002794162,0.00001390515,0.00002483273,0.000006637953],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.8428031,"threshold_uncertainty_score":0.5842391,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2509646124","doi":"10.1007/s10822-016-9947-7","title":"SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling","year":2016,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":32,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"Alberta Prion Research Institute; National Research Council Canada","keywords":"Solvation; Partition coefficient; Chemistry; Outlier; Thermodynamics; Tautomer; Transferability; Molecular dynamics; Computational chemistry; Implicit solvation; Statistical physics; Solvent; Mathematics; Physics; Statistics; Stereochemistry; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.01240684114114792,"gpt":0.2337095931334351,"spread":0.2213027519922872,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003036041,0.0001693713,0.0001978243,0.00009987683,0.0001510307,0.00006192207,0.0001216256,0.0001183618,0.000009390764],"category_scores_gemma":[0.00005269218,0.000121196,0.00009162946,0.0000891251,0.0001035228,0.00002854184,0.00005382018,0.0001135856,0.000002403111],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003206851,"about_ca_system_score_gemma":0.0001751637,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003341259,"about_ca_topic_score_gemma":0.000002113837,"domain_scores_codex":[0.9988038,0.0001196188,0.0004110603,0.0001862966,0.0002602411,0.0002189994],"domain_scores_gemma":[0.9989484,0.00003981356,0.000332565,0.0001824566,0.0003515305,0.0001452185],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006649806,0.0001634087,0.001158629,0.00002777173,0.0005038718,0.00006353926,0.000146729,0.2499978,0.7095922,0.001837772,0.001229011,0.03461432],"study_design_scores_gemma":[0.01740904,0.01338571,0.02367098,0.001088111,0.001113043,0.007737496,0.0001222008,0.4213609,0.4056892,0.006331318,0.09911775,0.002974211],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1755325,0.0001945711,0.8236607,0.0001994397,0.0002071045,0.0001652343,0.0000131637,0.000008737564,0.00001857755],"genre_scores_gemma":[0.8483313,0.00004938384,0.1510628,0.0002155945,0.0002631769,0.000007532397,0.00002165342,0.00001899095,0.00002950854],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6727988,"threshold_uncertainty_score":0.4942229,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2014066416","doi":"10.1007/s10822-006-9091-x","title":"Ultrafast de novo docking combining pharmacophores and combinatorics","year":2007,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":31,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Emergent BioSolutions (Canada)","funders":"Universität Hamburg","keywords":"Pharmacophore; Docking (animal); Computer science; Combinatorial chemistry; Computational biology; Chemistry; Stereochemistry; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.01956909225155882,"gpt":0.3029252603312046,"spread":0.2833561680796458,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.004337293,0.0002599722,0.000412361,0.0004891325,0.0001448072,0.0003588499,0.0009798617,0.00008434033,0.000002175982],"category_scores_gemma":[0.0001409474,0.0002590934,0.0001679823,0.00063001,0.00007048136,0.0006252972,0.0002704193,0.0004665946,0.000002206653],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001566201,"about_ca_system_score_gemma":0.0003189703,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002745009,"about_ca_topic_score_gemma":1.512929e-7,"domain_scores_codex":[0.9971173,0.0005830083,0.0007872913,0.0003042615,0.0007287121,0.0004793786],"domain_scores_gemma":[0.9968885,0.001512559,0.0005755203,0.0002685982,0.0004093713,0.0003455067],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002254669,0.0005353679,0.0009265967,0.00008440165,0.0004173703,0.006406051,0.002394111,0.6386897,0.1272907,0.108087,0.0004814224,0.1144618],"study_design_scores_gemma":[0.00364973,0.001044453,0.00453785,0.0002704072,0.00008273769,0.007010088,0.0000464378,0.648791,0.236704,0.09659591,0.0006182799,0.0006490789],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2831202,0.0004105431,0.7153073,0.0002131816,0.0007153355,0.0001057085,2.877129e-7,0.00003797797,0.0000894063],"genre_scores_gemma":[0.61735,0.00002898335,0.3820374,0.0004473805,0.0001166409,6.580002e-7,2.554096e-7,0.00001630212,0.000002425984],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.3342297,"threshold_uncertainty_score":0.9999861,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2034250162","doi":"10.1007/s10822-009-9302-3","title":"Computation of 3D queries for ROCS based virtual screens","year":2009,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":30,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Women's Health Research Institute","funders":"","keywords":"Virtual screening; Computer science; Pairwise comparison; Set (abstract data type); Cluster analysis; Energy (signal processing); Cluster (spacecraft); Data mining; Pattern recognition (psychology); Artificial intelligence; Chemistry; Mathematics; Statistics; Molecular dynamics; Computational chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.0294643437157935,"gpt":0.3049759855733217,"spread":0.2755116418575282,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.001749428,0.0002693966,0.0005912735,0.0005207547,0.00009036744,0.0001708707,0.0009674934,0.00009524986,0.000001680076],"category_scores_gemma":[0.0002132462,0.0002619177,0.0003690543,0.000552529,0.00006387327,0.0006704663,0.00007966621,0.0002010918,0.000001417328],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008488851,"about_ca_system_score_gemma":0.0006080433,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001636093,"about_ca_topic_score_gemma":1.678999e-7,"domain_scores_codex":[0.9968443,0.0006647427,0.001059005,0.0003147932,0.00081428,0.0003029015],"domain_scores_gemma":[0.9962994,0.001080799,0.001033026,0.000334572,0.001090497,0.0001616631],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000157536,0.0002004334,0.000004568389,0.00001942494,0.00006280613,0.00005546373,0.0001282313,0.8476008,0.009663402,0.02025508,0.0005235085,0.1213287],"study_design_scores_gemma":[0.001621381,0.003229784,0.0008060748,0.0001516422,0.00004458579,0.0001122166,0.000007229311,0.931438,0.03339832,0.02875191,0.0001849892,0.0002539197],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01048352,0.0002116286,0.9873998,0.0009689726,0.0004810682,0.0003687845,0.000003545508,0.00004511929,0.0000376048],"genre_scores_gemma":[0.3977261,0.000002462122,0.60155,0.0006048423,0.00009862905,0.000001918464,0.000002224546,0.00001141655,0.000002440618],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.3872426,"threshold_uncertainty_score":0.9999833,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1986595033","doi":"10.1007/s10822-007-9164-5","title":"LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening","year":2008,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":29,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Queen's University","funders":"","keywords":"Virtual screening; Lasso (programming language); Similarity (geometry); Ligand (biochemistry); Computer science; Cheminformatics; Artificial intelligence; Drug discovery; Data mining; Point (geometry); Machine learning; Fingerprint (computing); Computational biology; Bioinformatics; Chemistry; Mathematics; Biology; Receptor; World Wide Web","retraction":null,"screen_n_in":null,"score":{"opus":0.03946088963510764,"gpt":0.2870408415680755,"spread":0.2475799519329679,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.002084172,0.0004119029,0.0007206756,0.0002451705,0.0002842775,0.0003397971,0.001322051,0.0001630435,0.000002481632],"category_scores_gemma":[0.0004159282,0.0004102612,0.000439494,0.0007260077,0.00007897322,0.001090227,0.0002422545,0.0004745726,0.000002823243],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001297752,"about_ca_system_score_gemma":0.001512734,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001331819,"about_ca_topic_score_gemma":5.62404e-7,"domain_scores_codex":[0.9962013,0.0008463505,0.0007955217,0.0005508403,0.0010822,0.0005237358],"domain_scores_gemma":[0.995286,0.002275969,0.0007937672,0.0005319563,0.0007506993,0.0003616466],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003376843,0.0002952798,0.0000774701,0.00001831538,0.0001703255,0.0002840027,0.0001607421,0.8991358,0.05585511,0.0005734888,0.01435447,0.02873726],"study_design_scores_gemma":[0.002932259,0.001082651,0.0005432325,0.00008305995,0.00004484296,0.0003453123,0.000001940074,0.8132086,0.177598,0.002127383,0.001597054,0.0004355902],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1898139,0.0002085264,0.8077181,0.001327871,0.0004496391,0.0004034455,0.000007666778,0.0000619629,0.000008879646],"genre_scores_gemma":[0.3047652,0.00001117873,0.6942001,0.0007813061,0.0001692143,0.000002669914,0.00000254022,0.00003054667,0.00003726307],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.1217429,"threshold_uncertainty_score":0.9998349,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2080914508","doi":"10.1007/s10822-009-9291-2","title":"Second-generation de novo design: a view from a medicinal chemist perspective","year":2009,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":28,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Emergent BioSolutions (Canada)","funders":"Bundesministerium für Bildung und Forschung","keywords":"Workflow; Computer science; Chemist; Task (project management); Suite; Rank (graph theory); Computational biology; Chemistry; Engineering; Mathematics; Biology; Systems engineering; Database; Geography","retraction":null,"screen_n_in":null,"score":{"opus":0.03992727108155174,"gpt":0.3101269784015619,"spread":0.2701997073200102,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.002125782,0.0003218627,0.000547678,0.0002963206,0.0001156294,0.0003563145,0.001226913,0.0001154127,0.00003243973],"category_scores_gemma":[0.0002167984,0.0003055081,0.0002832886,0.000539004,0.0000498419,0.0007010932,0.0001041091,0.00043302,0.000008529264],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004801114,"about_ca_system_score_gemma":0.001053296,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005894427,"about_ca_topic_score_gemma":6.896972e-7,"domain_scores_codex":[0.9962387,0.001262967,0.0007876475,0.0004603263,0.000870958,0.0003793854],"domain_scores_gemma":[0.9971995,0.0006466463,0.0006297121,0.0004513874,0.0007667927,0.0003059249],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001625588,0.0004317647,0.000003395809,0.0000126578,0.0003153383,0.002145424,0.002246815,0.4753852,0.3986087,0.01976994,0.003982026,0.09693618],"study_design_scores_gemma":[0.001642272,0.001330111,0.0005628059,0.0001747757,0.00008223332,0.001724563,0.00002453938,0.7417217,0.1406117,0.111313,0.0003877457,0.0004244588],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01400192,0.001861152,0.9808173,0.002377898,0.0004589002,0.0002492373,0.000001593678,0.00005131657,0.0001806775],"genre_scores_gemma":[0.3126722,0.00002411923,0.6846046,0.002089981,0.0005814398,0.000002841639,0.000001580817,0.00001384408,0.000009408223],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.2986703,"threshold_uncertainty_score":0.9999397,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2046431625","doi":"10.1007/s10822-014-9768-5","title":"Encouraging data citation and discovery with the Data Citation Index","year":2014,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Research Data Management Practices","field":"Computer Science","cited_by":28,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Thomson Reuters (Canada)","funders":"","keywords":"Citation; Data science; Computer science; Citation index; Relevance (law); Index (typography); Reuse; Information retrieval; World Wide Web; Political science; Engineering","retraction":null,"screen_n_in":null,"score":{"opus":0.1162704440540937,"gpt":0.3318088171349199,"spread":0.2155383730808262,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["scholarly_communication","open_science"],"consensus_categories":["scholarly_communication"],"category_scores_codex":[0.006574421,0.0001557036,0.0001996303,0.0003011497,0.0001591535,0.004527146,0.006116346,0.00002992922,5.928739e-7],"category_scores_gemma":[0.0005715843,0.0001013604,0.00002202611,0.0004939413,0.00007966384,0.03589453,0.002383545,0.0003257157,0.000001723634],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002497735,"about_ca_system_score_gemma":0.000158226,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001208672,"about_ca_topic_score_gemma":0.000004135423,"domain_scores_codex":[0.9967431,0.001083367,0.0003710542,0.0004805365,0.001080911,0.000240982],"domain_scores_gemma":[0.9953041,0.001174499,0.0006847911,0.002495626,0.0002377127,0.0001032775],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0005173683,0.0004698168,0.001000882,0.0002598616,0.001551496,0.001284373,0.001426839,0.1141616,0.01192662,0.1508874,0.04295355,0.6735601],"study_design_scores_gemma":[0.0008077429,0.0004830827,0.002815155,0.0001113016,0.00006855232,0.0002062193,0.00006051897,0.9848399,0.0002654301,0.002728512,0.007427741,0.0001858373],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.003549607,0.0002165392,0.9885866,0.007170732,0.000152015,0.0002273281,0.000003634899,0.00001805362,0.00007550408],"genre_scores_gemma":[0.5663364,0.0001531369,0.4326253,0.0006645885,0.0001556852,0.000001855092,0.00002889801,0.00001417847,0.00002000111],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.8706782,"threshold_uncertainty_score":0.999261,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1565896015","doi":"10.1023/a:1014356529909","title":"A comparative docking study and the design of potentially selective MMP inhibitors","year":2001,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protease and Inhibitor Mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":27,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Université de Montréal","funders":"Natural Sciences and Engineering Research Council of Canada; Servier","keywords":"AutoDock; Docking (animal); DOCK; Chemistry; Stereochemistry; Matrix metalloproteinase; Combinatorial chemistry; Computer science; Computational biology; Biochemistry; In silico; Biology; Medicine; Gene","retraction":null,"screen_n_in":null,"score":{"opus":0.01881173817125691,"gpt":0.2560569600619138,"spread":0.2372452218906569,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001483899,0.0002417702,0.0005196944,0.0001308268,0.0001104036,0.0000584178,0.0003180885,0.0001038515,0.00000238493],"category_scores_gemma":[0.00007158385,0.0001708741,0.0001976478,0.0002004422,0.0001333766,0.00001828864,0.0001344597,0.0002291175,7.518938e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000192117,"about_ca_system_score_gemma":0.0001874382,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007827215,"about_ca_topic_score_gemma":8.691385e-7,"domain_scores_codex":[0.9972789,0.001224164,0.0006385833,0.0002528867,0.000375434,0.0002299767],"domain_scores_gemma":[0.9984118,0.0001017074,0.0006538928,0.0002507466,0.0004778064,0.0001040985],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.002559758,0.0004195208,0.00005468823,0.000009067337,0.0007860541,0.0001934206,0.0008244941,0.02313147,0.9687854,0.0001347711,0.0007551833,0.002346194],"study_design_scores_gemma":[0.00553982,0.005954029,0.0000923538,0.00008904183,0.0002314696,0.0006084889,0.0002629343,0.006161098,0.9789397,0.001705199,0.0001656316,0.0002501962],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3146152,0.001065623,0.6834433,0.00005781153,0.0001432277,0.0006388715,5.912377e-7,0.000003865681,0.00003154611],"genre_scores_gemma":[0.9723057,0.0001066646,0.02709017,0.0001681386,0.0002856051,0.00001206711,0.00000108772,0.00002111631,0.000009502671],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6576905,"threshold_uncertainty_score":0.6968046,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2188822672","doi":"10.1007/s10822-015-9857-0","title":"Automated computational screening of the thiol reactivity of substituted alkenes","year":2015,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":26,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada; Compute Canada","keywords":"Chemistry; Electrophile; Carbanion; Reactivity (psychology); Steric effects; Moiety; Thioether; Adduct; Computational chemistry; Organic chemistry; Medicinal chemistry; Combinatorial chemistry; Stereochemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.02909221298399763,"gpt":0.2539741271772057,"spread":0.2248819141932081,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004726331,0.0001831965,0.0004149916,0.00009029315,0.00005283204,0.00002467297,0.0004585495,0.0001323687,0.00005902294],"category_scores_gemma":[0.0002867185,0.0001514845,0.0002744033,0.0003182185,0.0001318392,0.0001655499,0.00009122708,0.0003319689,0.000001507309],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001003149,"about_ca_system_score_gemma":0.0005350473,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001204276,"about_ca_topic_score_gemma":3.313221e-7,"domain_scores_codex":[0.9979957,0.0001420604,0.0007996975,0.0001507888,0.0007536953,0.0001580077],"domain_scores_gemma":[0.996842,0.0003363695,0.001419189,0.0003367723,0.0009220217,0.0001435925],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00008790029,0.0002285667,0.0001433362,0.00005042994,0.0002528196,0.00004582189,0.00009423216,0.1520504,0.8439451,0.00007226551,0.002130264,0.0008988261],"study_design_scores_gemma":[0.001380515,0.00005139046,0.0008622052,0.0002793453,0.0001208159,0.0005847763,0.00004730043,0.06086845,0.9346473,0.0007052298,0.0003100528,0.0001426821],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4526439,0.00008831325,0.5464439,0.0001880174,0.0001704395,0.00006645735,0.00002030658,0.00005372887,0.0003249976],"genre_scores_gemma":[0.9341983,0.000003226218,0.06560476,0.00003207909,0.0001154095,0.000001267304,0.000009831489,0.00002161196,0.00001347516],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.4815544,"threshold_uncertainty_score":0.617736,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2127697325","doi":"10.1007/s10822-010-9383-z","title":"Calibrative approaches to protein solubility modeling of a mutant series using physicochemical descriptors","year":2010,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":26,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Solubility; Virial coefficient; Thermodynamics; Chemistry; Ionic strength; Dipole; Moment (physics); Computational chemistry; Physical chemistry; Aqueous solution; Physics; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.04928600193871545,"gpt":0.2413318084632036,"spread":0.1920458065244882,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000427471,0.0002391642,0.0004007217,0.0000918338,0.00005269739,0.00004069322,0.0003649779,0.0001974095,0.00000181998],"category_scores_gemma":[0.000109239,0.0002107052,0.0002372884,0.0001504774,0.000103838,0.00002426979,0.0001634401,0.0003161248,2.176922e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002118699,"about_ca_system_score_gemma":0.0002930046,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007325828,"about_ca_topic_score_gemma":0.000001944432,"domain_scores_codex":[0.9984475,0.0001673132,0.0005691997,0.0002804155,0.0002851555,0.0002504529],"domain_scores_gemma":[0.9988295,0.00001201638,0.0003482206,0.0003561062,0.0002793552,0.0001748003],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003428853,0.00008198627,0.00001397417,0.00002994576,0.0001123946,0.00001889282,0.000113213,0.08902875,0.9090777,0.0004103694,0.00001011072,0.0007597919],"study_design_scores_gemma":[0.0003533752,0.0006255716,0.000005953267,0.00005098201,0.00003817694,0.0001679584,0.00002505983,0.144188,0.8511124,0.003218789,0.0000228216,0.0001909405],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4918265,0.00005258602,0.507759,0.00004135437,0.00009075501,0.0002160561,0.000002799384,0.000003243814,0.000007658331],"genre_scores_gemma":[0.6503309,0.000001341583,0.3494082,0.00004906057,0.0001814331,0.000004141365,0.000002880688,0.00002007812,0.000001984349],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.1585044,"threshold_uncertainty_score":0.8592311,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2978652919","doi":"10.1007/s10822-019-00227-7","title":"Assessing and improving the performance of consensus docking strategies using the DockBox package","year":2019,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":25,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"","keywords":"Docking (animal); Virtual screening; Computer science; Drug discovery; Machine learning; Artificial intelligence; Bioinformatics; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.03601668785594256,"gpt":0.307181740599451,"spread":0.2711650527435084,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002767367,0.0001951119,0.0003394154,0.0001564792,0.0001831359,0.0008746985,0.0009527405,0.0000487312,0.000001749778],"category_scores_gemma":[0.00006347689,0.0001199968,0.0001428977,0.0003511444,0.0001268325,0.0008189917,0.0003566683,0.0003656232,8.481254e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005003895,"about_ca_system_score_gemma":0.0004903047,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008095651,"about_ca_topic_score_gemma":1.170938e-7,"domain_scores_codex":[0.9972676,0.0009962951,0.0006500166,0.0002249925,0.0006114409,0.0002496451],"domain_scores_gemma":[0.9966195,0.00155021,0.0009488016,0.000453093,0.0003683055,0.00006011903],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00002008089,0.00002330176,0.0001460276,0.00005390336,0.00007932474,0.00005105539,0.0005128274,0.8770871,0.09203503,0.004642097,0.00001477453,0.02533447],"study_design_scores_gemma":[0.0004169332,0.0002555198,0.002140736,0.0001994448,0.00003852444,0.0009182822,0.0001838929,0.9655427,0.02753135,0.002601167,0.00002228877,0.0001492154],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4837239,0.0003069443,0.51537,0.0001827218,0.0002702339,0.0001194508,1.405595e-7,0.000007145328,0.00001955822],"genre_scores_gemma":[0.6816773,0.000007114636,0.3181142,0.0001284241,0.00006142079,4.76907e-7,6.625007e-8,0.000009904505,0.000001104295],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.1979534,"threshold_uncertainty_score":0.8434737,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2034967713","doi":"10.1023/b:jcam.0000047813.47656.36","title":"Reverse-docking as a computational tool for the study of asymmetric organocatalysis","year":2004,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":24,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of New Brunswick","funders":"New Brunswick Innovation Foundation","keywords":"Docking (animal); Enantioselective synthesis; Chemistry; Organocatalysis; Enantiomer; Cationic polymerization; Stereochemistry; Catalysis; Combinatorial chemistry; Computational chemistry; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.02799403336623817,"gpt":0.3050360797353006,"spread":0.2770420463690624,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002790244,0.0002659321,0.0005632898,0.0007359633,0.0001963405,0.0002475615,0.001791028,0.00006080839,0.000002561656],"category_scores_gemma":[0.0005396131,0.0002084002,0.0004186222,0.001870991,0.00005637891,0.0005835785,0.0003092347,0.0002691499,0.000004592147],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001726352,"about_ca_system_score_gemma":0.0007979,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001865749,"about_ca_topic_score_gemma":5.682986e-7,"domain_scores_codex":[0.9962792,0.000624725,0.001162595,0.0003663986,0.001279407,0.0002877221],"domain_scores_gemma":[0.9939753,0.003023609,0.001139536,0.0005463171,0.001207548,0.0001076229],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00007290295,0.0005713575,0.00002230184,0.00001673564,0.0004862335,0.0001174261,0.0008242651,0.9543898,0.0005142629,0.01042762,0.0001674348,0.03238965],"study_design_scores_gemma":[0.006558983,0.004160286,0.002412005,0.0001532743,0.0004089968,0.0008950041,0.0001972411,0.8562938,0.01035329,0.1178507,0.0002201409,0.0004963044],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.08158664,0.0002893191,0.9160697,0.0007324136,0.0005124438,0.0007695092,0.000001463844,0.00002595376,0.00001255516],"genre_scores_gemma":[0.5349154,0.000004154156,0.4646669,0.0002976589,0.00008831116,0.000008543983,8.206103e-7,0.00001595775,0.000002232336],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.4533288,"threshold_uncertainty_score":0.8498313,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2151008495","doi":"10.1007/s10822-007-9119-x","title":"Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4","year":2007,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"vaccines and immunoinformatics approaches","field":"Biochemistry, Genetics and Molecular Biology","cited_by":22,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Women's Health Research Institute","funders":"","keywords":"Chemical space; Drug discovery; Computer science; Combinatorial synthesis; Chemical library; Ligand (biochemistry); Combinatorial chemistry; Computational biology; Small molecule; Chemistry; Bioinformatics; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.01404667641968772,"gpt":0.2393753908789612,"spread":0.2253287144592735,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001248637,0.0002424583,0.0002884178,0.0001529553,0.0000860631,0.00009307436,0.0002844316,0.0001568216,4.681329e-7],"category_scores_gemma":[0.00004408107,0.0002193905,0.0001132276,0.0001347516,0.00001874395,0.00001418123,0.00006860352,0.0001572354,0.000001223653],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003328129,"about_ca_system_score_gemma":0.00008387322,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002040132,"about_ca_topic_score_gemma":2.90925e-8,"domain_scores_codex":[0.998474,0.00009977737,0.000602101,0.0002426933,0.0003060868,0.0002753146],"domain_scores_gemma":[0.998952,0.00003532436,0.0002761579,0.0003021563,0.0002345525,0.0001998383],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0008145387,0.0002663883,0.000003291879,0.00002110655,0.00008193997,0.000006291852,0.0001117865,0.3454281,0.6468475,0.0001730771,0.001436768,0.004809121],"study_design_scores_gemma":[0.00181229,0.002065074,0.000004908671,0.00003308816,0.00003198065,0.00005639267,0.00004071117,0.5146008,0.4802977,0.0002371482,0.0005804041,0.0002394762],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.06972741,0.0005905868,0.928898,0.00007560806,0.0001364279,0.0004594572,0.000001169353,0.000007410694,0.0001039259],"genre_scores_gemma":[0.7387145,0.00002136758,0.260506,0.0005398753,0.0001640092,0.00001046968,0.00001215175,0.00002785354,0.00000373866],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.6689871,"threshold_uncertainty_score":0.8946484,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2023937877","doi":"10.1007/s10822-004-5319-9","title":"Locally Linear Embedding for dimensionality reduction in QSAR","year":2004,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":21,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Université du Québec à Montréal; AstraZeneca (Canada); Université de Montréal","funders":"","keywords":"Dimensionality reduction; Quantitative structure–activity relationship; Embedding; Curse of dimensionality; Feature selection; Representation (politics); Reduction (mathematics); Computer science; Artificial intelligence; Nonlinear dimensionality reduction; Pattern recognition (psychology); Mathematics; Data mining; Machine learning","retraction":null,"screen_n_in":null,"score":{"opus":0.03451273211108479,"gpt":0.3313538552061729,"spread":0.2968411230950881,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002725059,0.0002191466,0.0004166869,0.0004479047,0.00008647099,0.0001308761,0.0007874346,0.00009225669,0.000001230251],"category_scores_gemma":[0.0001998616,0.0002141251,0.0002819166,0.0005725658,0.00004360418,0.0007400588,0.00016004,0.000298204,0.000003599657],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002976123,"about_ca_system_score_gemma":0.0007110614,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005904883,"about_ca_topic_score_gemma":3.292469e-7,"domain_scores_codex":[0.9972565,0.0005206426,0.0009016896,0.0003613352,0.0006421263,0.0003177585],"domain_scores_gemma":[0.9979907,0.0004780871,0.0005220002,0.0003314259,0.0005232546,0.000154489],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00008895154,0.0001840669,0.000003381819,0.00001811999,0.000045234,0.0001672945,0.0001714349,0.9478163,0.01292595,0.02496455,0.000102896,0.0135118],"study_design_scores_gemma":[0.002217871,0.00069989,0.0003528057,0.000237602,0.00001966954,0.0007235598,0.00001001492,0.7837325,0.03589227,0.1756599,0.0001878877,0.0002659905],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.0524306,0.0002178354,0.9446962,0.001307019,0.0009631118,0.0003398193,8.030766e-7,0.00003189896,0.00001264073],"genre_scores_gemma":[0.2837154,0.000006313015,0.7158205,0.0002353633,0.0001985588,0.000005028969,0.000001072525,0.00001510521,0.000002706224],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.2312848,"threshold_uncertainty_score":0.8731766,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2004393548","doi":"10.1007/s10822-008-9250-3","title":"Interaction force diagrams: new insight into ligand-receptor binding","year":2008,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Estrogen and related hormone effects","field":"Biochemistry, Genetics and Molecular Biology","cited_by":21,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Carleton University","funders":"","keywords":"Force field (fiction); Ligand (biochemistry); Chemistry; Crystallography; Representation (politics); Interaction energy; Chemical physics; Receptor; Binding site; Biophysics; Geometry; Physics; Mathematics; Molecule; Biology; Quantum mechanics; Biochemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.01321343356921166,"gpt":0.2416139044659268,"spread":0.2284004708967151,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002822611,0.0002590264,0.0003238527,0.0001995386,0.0001282177,0.0000515365,0.0003115329,0.0002591845,0.000006597147],"category_scores_gemma":[0.00007314725,0.000223518,0.000337414,0.0001945352,0.00005705963,0.00002745499,0.00008955905,0.0003607249,0.0000366495],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005504562,"about_ca_system_score_gemma":0.0002758902,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005515734,"about_ca_topic_score_gemma":3.272282e-7,"domain_scores_codex":[0.9984338,0.0002282574,0.0005188732,0.0002535626,0.0002927579,0.0002727564],"domain_scores_gemma":[0.998812,0.00004856848,0.0004273755,0.0002450957,0.0001849204,0.0002819975],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002839213,0.0001005971,0.00006757974,0.00001114386,0.0003017534,0.0002720365,0.0002575782,0.006502909,0.9738018,0.00002061056,0.01015828,0.008221789],"study_design_scores_gemma":[0.001439156,0.002223498,0.00003648871,0.0001121269,0.00006487143,0.001549245,0.00001335016,0.0009901752,0.9808474,0.00008729513,0.01235545,0.0002809016],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.512347,0.00172272,0.4850349,0.0001072828,0.000572405,0.0001312156,3.639949e-7,0.0000102227,0.00007393124],"genre_scores_gemma":[0.9424782,0.0009396365,0.0549858,0.0003116148,0.000958026,0.00000313588,0.00002108136,0.00005291422,0.0002495587],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4301313,"threshold_uncertainty_score":0.91148,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2143522628","doi":"10.1007/s10822-010-9371-3","title":"An efficient synthesis of a rationally designed 1,5 disubstituted imidazole AT1 Angiotensin II receptor antagonist: reorientation of imidazole pharmacophore groups in losartan reserves high receptor affinity and confirms docking studies","year":2010,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":21,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Pharmacophore; Losartan; Imidazole; Chemistry; Antagonist; Angiotensin II receptor type 1; Pharmacology; Docking (animal); Angiotensin II; Receptor; Stereochemistry; Combinatorial chemistry; Biology; Medicine; Biochemistry; Veterinary medicine","retraction":null,"screen_n_in":null,"score":{"opus":0.02365299926826952,"gpt":0.3142539880809643,"spread":0.2906009888126947,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.003518512,0.0003593484,0.00088702,0.0007284597,0.0001911647,0.0001378505,0.000907201,0.0001314129,0.000007844194],"category_scores_gemma":[0.0009197284,0.0003374327,0.0002110204,0.0009394969,0.0002928484,0.0008174757,0.0002935894,0.0004204694,6.553263e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001118433,"about_ca_system_score_gemma":0.0004939771,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002383754,"about_ca_topic_score_gemma":0.000006521193,"domain_scores_codex":[0.9951553,0.001472144,0.001539376,0.000511798,0.0009845855,0.0003367873],"domain_scores_gemma":[0.9946207,0.001824619,0.001490826,0.000478494,0.001374368,0.0002109714],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0006555217,0.0005232404,0.0002384167,0.00006393724,0.0001589435,0.00005283042,0.001676136,0.3869445,0.5967678,0.00793802,0.00007429969,0.004906415],"study_design_scores_gemma":[0.001398537,0.0008798126,0.00898845,0.0004864224,0.00008256447,0.00008216689,0.0001149744,0.3445037,0.6409359,0.00214903,0.00001447034,0.0003639506],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5256513,0.0002209585,0.4729963,0.0003021177,0.000546485,0.0002567355,0.000008637088,0.0000155857,0.000001841851],"genre_scores_gemma":[0.6390172,0.00004360831,0.3607836,0.00003841483,0.00008726057,0.000007357581,0.000004675808,0.00001746408,3.798849e-7],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1133659,"threshold_uncertainty_score":0.9999078,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4307493350","doi":"10.1007/s10822-022-00483-0","title":"Physicochemical QSAR analysis of hERG inhibition revisited: towards a quantitative potency prediction","year":2022,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":21,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Diabetes Canada","funders":"","keywords":"hERG; Interpretability; Quantitative structure–activity relationship; ADME; Cross-validation; Computer science; Potency; Drug discovery; Applicability domain; Data mining; Artificial intelligence; Chemistry; Machine learning; Drug; Pharmacology; Medicine","retraction":null,"screen_n_in":null,"score":{"opus":0.02866884183169466,"gpt":0.299158298156579,"spread":0.2704894563248844,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002269735,0.0002237667,0.0007051241,0.001197188,0.0001278103,0.00009619249,0.0008089613,0.00005199919,0.00001969602],"category_scores_gemma":[0.0001400625,0.0002306915,0.0007049819,0.003257325,0.00005539261,0.000598107,0.0004339106,0.0004236445,0.000001212288],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002421867,"about_ca_system_score_gemma":0.0003964259,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009711292,"about_ca_topic_score_gemma":9.290583e-8,"domain_scores_codex":[0.995056,0.001822389,0.001079013,0.0003834713,0.001425114,0.0002340361],"domain_scores_gemma":[0.9970406,0.0004926501,0.001191424,0.0004251447,0.00072168,0.000128537],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001144525,0.0003676879,0.00001822461,0.00002138471,0.001103668,0.0002833621,0.0006217049,0.9126477,0.05453341,0.01492643,0.0005311687,0.01483079],"study_design_scores_gemma":[0.0006887739,0.00134211,0.001137677,0.00006328169,0.0005325614,0.0002309743,0.00004035043,0.9515122,0.02827447,0.01583955,0.0001227251,0.000215357],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1125719,0.0003963342,0.8861077,0.0003380305,0.000299661,0.0001800491,0.00001895495,0.00003173059,0.00005565593],"genre_scores_gemma":[0.5257577,0.00001247672,0.4739131,0.0002189449,0.0000606517,0.000006573007,0.00001404351,0.00001256588,0.000003970837],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.4131858,"threshold_uncertainty_score":0.9407325,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2045192097","doi":"10.1007/s10822-011-9529-7","title":"Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction","year":2011,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":20,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Biotechnology Research Institute","funders":"National Research Council Canada","keywords":"Solvation; Virtual screening; Implicit solvation; Chemistry; Affinities; Docking (animal); Computational chemistry; Stereochemistry; Molecular dynamics; Molecule; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.07818857703239218,"gpt":0.2940429184643826,"spread":0.2158543414319904,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00140005,0.0001882967,0.0002907875,0.0003852561,0.0001286184,0.0001939303,0.0003422943,0.00008106783,0.000001982854],"category_scores_gemma":[0.00008580468,0.000181935,0.0001060311,0.000250392,0.00006523353,0.0009898964,0.0002327278,0.0002292618,3.270272e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005172569,"about_ca_system_score_gemma":0.0001355773,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001579418,"about_ca_topic_score_gemma":5.785973e-7,"domain_scores_codex":[0.9980955,0.0004902587,0.000502061,0.0003148246,0.0003700994,0.0002272203],"domain_scores_gemma":[0.998224,0.0006111584,0.000301522,0.0001711829,0.0005119077,0.0001802841],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001315998,0.0003931089,0.0001782664,0.00005536187,0.0006389832,0.0002845239,0.003538049,0.37432,0.02551184,0.05103554,0.0006216753,0.5421066],"study_design_scores_gemma":[0.001209227,0.001947612,0.003467341,0.0001109024,0.00004412134,0.000515712,0.00005172049,0.9477188,0.03574577,0.008913651,0.00009389359,0.0001812366],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.07561591,0.000136908,0.9234946,0.00009764251,0.0004338618,0.0001614075,0.000002094403,0.00003329164,0.00002425357],"genre_scores_gemma":[0.4795825,0.00001961744,0.5201821,0.0001077249,0.00008895033,0.000003457813,0.000001203613,0.00001068367,0.000003774806],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.5733988,"threshold_uncertainty_score":0.7419093,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2102912853","doi":"10.1007/s10822-010-9357-1","title":"Overview of the perspectives devoted to tautomerism in molecular design","year":2010,"lang":"en","type":"editorial","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":18,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Lockheed Martin (Canada)","funders":"","keywords":"Tautomer; Computer science; Chemistry; Stereochemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.02529681141927297,"gpt":0.321812976241158,"spread":0.296516164821885,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","open_science","research_integrity"],"consensus_categories":[],"category_scores_codex":[0.005184785,0.0007795343,0.001636327,0.001340759,0.00009640092,0.0003708356,0.005724531,0.000771146,0.000007926663],"category_scores_gemma":[0.002367452,0.0006436305,0.0009556856,0.002266852,0.0001564126,0.0005062381,0.00121849,0.002659298,0.000007216582],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004474184,"about_ca_system_score_gemma":0.003631731,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002726174,"about_ca_topic_score_gemma":0.000002382307,"domain_scores_codex":[0.9889311,0.004403041,0.001993023,0.0008959678,0.003135284,0.0006416185],"domain_scores_gemma":[0.9902411,0.003509813,0.002251091,0.001574566,0.002093034,0.0003304656],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002044741,0.000583488,0.000001838015,0.0001843386,0.0005379252,0.001186022,0.002213731,0.7892646,0.03236631,0.004386151,0.1518992,0.01717199],"study_design_scores_gemma":[0.009946914,0.006504327,0.0009025012,0.008959316,0.0009424874,0.001117411,0.0001602165,0.5640924,0.1655641,0.1054037,0.1309996,0.005407081],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.0006781222,0.002461911,0.8101965,0.0005980462,0.1851997,0.0008069868,0.000007690091,0.00003112066,0.00001997927],"genre_scores_gemma":[0.003475603,0.0001386421,0.9556597,0.0003233144,0.04025213,0.00002298817,0.000002693798,0.0001069603,0.00001792443],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.2251722,"threshold_uncertainty_score":0.9996549,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2028281812","doi":"10.1007/s10822-010-9341-9","title":"Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge","year":2010,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":18,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Biotechnology Research Institute; National Research Council Canada","funders":"","keywords":"Solvation; Intramolecular force; Chemistry; Transferability; Solvation shell; Molecule; Statistical physics; Computational chemistry; Thermodynamics; Applied mathematics; Mathematics; Physics; Statistics; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.008285219276331897,"gpt":0.2124102099465778,"spread":0.2041249906702459,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004806395,0.0001303864,0.0001665022,0.00008784267,0.00005168557,0.00002112398,0.0004723867,0.0001563004,0.000002875589],"category_scores_gemma":[0.00007943852,0.00009962224,0.0001307967,0.0001165908,0.00003807628,0.000008773271,0.00009393571,0.0001695177,6.377716e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000009959456,"about_ca_system_score_gemma":0.00009188266,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005608966,"about_ca_topic_score_gemma":0.000007698502,"domain_scores_codex":[0.9989303,0.0001071902,0.0004078547,0.000165062,0.0002565608,0.0001329898],"domain_scores_gemma":[0.9986411,0.00002402779,0.000385463,0.0005105961,0.0003585081,0.00008033589],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001037752,0.00004693309,0.00001187139,0.000007610025,0.00007324696,0.000002822817,0.00003806595,0.005332371,0.929915,0.001734405,0.001440719,0.06129317],"study_design_scores_gemma":[0.001081382,0.002247347,0.0007558396,0.00003091139,0.00008259967,0.0001947996,0.00001121141,0.01327201,0.9292845,0.008552892,0.04427564,0.0002108716],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.04365166,0.0003932363,0.9546999,0.0005859299,0.0003782694,0.0002036104,0.000008630062,0.000005455374,0.00007327995],"genre_scores_gemma":[0.9100795,0.000109987,0.0886711,0.0003832249,0.0007002144,0.00001176664,0.00001944671,0.00001848831,0.000006300371],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.8664278,"threshold_uncertainty_score":0.4062477,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1976225079","doi":"10.1007/s10822-015-9842-7","title":"Computational and biophysical approaches to protein–protein interaction inhibition of Plasmodium falciparum AMA1/RON2 complex","year":2015,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Toxin Mechanisms and Immunotoxins","field":"Immunology and Microbiology","cited_by":18,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Victoria","funders":"Canadian Institutes of Health Research; Centre National de la Recherche Scientifique; Consejo Nacional de Ciencia y Tecnología; Institut National de la Santé et de la Recherche Médicale; Agence Nationale de la Recherche","keywords":"Plasmodium falciparum; Protein–protein interaction; Computational biology; Chemistry; Biology; Malaria; Cell biology; Immunology","retraction":null,"screen_n_in":null,"score":{"opus":0.0827311136698827,"gpt":0.2526127920964358,"spread":0.1698816784265531,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005585618,0.0002222874,0.0004825323,0.0002942199,0.00007107454,0.000044261,0.0001840918,0.0001605466,0.00001696937],"category_scores_gemma":[0.00004801735,0.0002015406,0.0001394197,0.0001639707,0.0001139788,0.000211601,0.0001178244,0.0003333913,0.00002554215],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007011649,"about_ca_system_score_gemma":0.0001378825,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009982018,"about_ca_topic_score_gemma":3.609484e-7,"domain_scores_codex":[0.998225,0.000481576,0.0006714732,0.0002250745,0.0001582808,0.0002386362],"domain_scores_gemma":[0.9990057,0.00006639153,0.0004096974,0.000157232,0.0002669106,0.00009411198],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0007087939,0.0003287928,0.000002778141,0.00002493801,0.0001871408,0.00002737726,0.0003555779,0.01774252,0.9716123,0.004405184,0.0006730594,0.00393151],"study_design_scores_gemma":[0.002886371,0.003942567,0.0002388009,0.0002491382,0.00005826369,0.0003762729,0.0001597338,0.006933961,0.9785462,0.005356867,0.000987561,0.0002642571],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4755654,0.0001124445,0.523486,0.0003016108,0.0001691573,0.0003303522,0.00000517141,0.00001099644,0.00001887339],"genre_scores_gemma":[0.8939484,0.000001346927,0.1058082,0.0001094292,0.0000565101,0.00001227291,0.00002020036,0.00002026028,0.00002340045],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.4183829,"threshold_uncertainty_score":0.8218589,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2022176178","doi":"10.1007/s10822-013-9670-6","title":"Experimental versus predicted affinities for ligand binding to estrogen receptor: iterative selection and rescoring of docked poses systematically improves the correlation","year":2013,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":17,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Ottawa; Carleton University","funders":"Ministry of Education, India; Ministry of Earth Sciences","keywords":"Binding affinities; Affinities; Correlation; Set (abstract data type); Function (biology); Rank (graph theory); Mathematics; Computational biology; Computer science; Biology; Chemistry; Stereochemistry; Receptor; Evolutionary biology; Genetics; Combinatorics; Geometry","retraction":null,"screen_n_in":null,"score":{"opus":0.02885702858897135,"gpt":0.2887209556021803,"spread":0.2598639270132089,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008723147,0.0001728916,0.000324321,0.000258288,0.0001351524,0.0003623879,0.0003962574,0.00005165266,0.000001231376],"category_scores_gemma":[0.0002693315,0.0001320621,0.000116793,0.0003014871,0.00003858138,0.0007365373,0.0001365846,0.0001267038,0.000001167862],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009752026,"about_ca_system_score_gemma":0.0001523463,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004078208,"about_ca_topic_score_gemma":1.324908e-7,"domain_scores_codex":[0.9979813,0.0005270363,0.0006766572,0.0002086071,0.0004228412,0.0001835918],"domain_scores_gemma":[0.9968863,0.001706328,0.0005577143,0.0001569537,0.0005895509,0.0001031724],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004625859,0.0001155852,0.00002222951,0.0001061778,0.0003572046,0.000005289785,0.00417862,0.21247,0.7593807,0.0146607,0.0003283687,0.007912545],"study_design_scores_gemma":[0.001096196,0.002383898,0.0002091295,0.0003222917,0.00004039058,0.00007353415,0.0002214785,0.6232425,0.3708261,0.001426584,0.00001182391,0.0001460851],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4042569,0.0001215054,0.5944955,0.0001451167,0.0004085307,0.0005517866,0.000001238871,0.00001355819,0.000005871101],"genre_scores_gemma":[0.5754435,0.00000186071,0.4244109,0.00002931272,0.00007609389,0.00002546647,8.845384e-7,0.000009127057,0.000002820309],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.4107725,"threshold_uncertainty_score":0.5385336,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2032593188","doi":"10.1007/s10822-007-9154-7","title":"The effect of numerical error on the reproducibility of molecular geometry optimizations","year":2007,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":15,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University Health Network; Ontario Institute for Cancer Research","funders":"","keywords":"Reproducibility; Geometry; Computer science; Mathematics; Statistics","retraction":null,"screen_n_in":null,"score":{"opus":0.02235397130573823,"gpt":0.3100033950468675,"spread":0.2876494237411293,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.01747707,0.0002484748,0.0005376483,0.0003048661,0.0001504663,0.00009780391,0.001944234,0.00007727663,0.00000328292],"category_scores_gemma":[0.002809063,0.0001467287,0.0004973481,0.001341183,0.0001921165,0.0002008892,0.0003275391,0.000426602,0.000001970835],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008318938,"about_ca_system_score_gemma":0.0002407553,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003473505,"about_ca_topic_score_gemma":9.265595e-8,"domain_scores_codex":[0.9940351,0.002637733,0.001273625,0.0005214731,0.001206609,0.0003254421],"domain_scores_gemma":[0.988472,0.007626826,0.001216487,0.001900522,0.0006528753,0.0001312991],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001876903,0.0001528091,0.00007955849,0.00002276382,0.0002070537,0.00008658999,0.0001131548,0.9427686,0.01125334,0.01783442,0.0002682528,0.02702573],"study_design_scores_gemma":[0.0008531274,0.003086366,0.003002133,0.0001367259,0.00008828808,0.0002154451,0.00001075458,0.4715869,0.509424,0.01121459,0.0001463759,0.000235345],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.119399,0.0003860116,0.8780363,0.001206809,0.0004750484,0.000395989,9.800661e-7,0.00001619922,0.00008367951],"genre_scores_gemma":[0.6773208,0.00000578631,0.3224226,0.0001720405,0.00005756374,0.000002625037,3.606677e-7,0.00001488684,0.000003379491],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.5579217,"threshold_uncertainty_score":0.6057239,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1543116101","doi":"10.1023/a:1008136613726","title":"Statistical relationships among docking scores for different protein binding sites","year":2000,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":15,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Computer Modelling Group","keywords":"DOCK; Docking (animal); Multivariate statistics; Computational biology; Small molecule; Chemistry; Biology; Mathematics; Medicine; Statistics; Biochemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.05808805515097727,"gpt":0.3009391486547655,"spread":0.2428510935037883,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001772312,0.0002734388,0.0004464386,0.0003874459,0.0002440943,0.0004971344,0.0009161833,0.00009038882,0.00002254517],"category_scores_gemma":[0.0003387405,0.000242261,0.000252031,0.0003768562,0.00007107108,0.000743611,0.0001148729,0.0004110124,0.000008948153],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001271967,"about_ca_system_score_gemma":0.0001955224,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001850631,"about_ca_topic_score_gemma":6.038101e-7,"domain_scores_codex":[0.9964321,0.001211384,0.0008855902,0.0003698406,0.000717404,0.0003836629],"domain_scores_gemma":[0.9964797,0.002170405,0.0004769553,0.0003397573,0.0003016712,0.0002315181],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001809644,0.0003047442,0.0007668835,0.0000724667,0.0002352893,0.0003599801,0.0004707408,0.8034255,0.01196241,0.06260795,0.000888908,0.1187242],"study_design_scores_gemma":[0.001085722,0.0006854947,0.00897915,0.0002902712,0.000049899,0.0001729561,0.000005907681,0.8921055,0.01507125,0.08101206,0.0001853435,0.000356413],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.3495224,0.0001013636,0.649564,0.0001940694,0.0001591623,0.0003960681,0.00000299345,0.0000362674,0.00002367564],"genre_scores_gemma":[0.4611125,0.000003500525,0.5386528,0.00005332224,0.0001265502,0.00001311602,0.000003287646,0.00001771346,0.00001721094],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.1183678,"threshold_uncertainty_score":0.9879119,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3001248816","doi":"10.1007/s10822-020-00291-4","title":"The role of human in the loop: lessons from D3R challenge 4","year":2020,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":15,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"York University; Semtech (Canada)","funders":"","keywords":"Context (archaeology); Computer science; Predictive power; Binding affinities; Machine learning; Data science; Representation (politics); Neglect; Affinities; Artificial intelligence; Drug discovery; Psychology; Chemistry; Epistemology; Political science; Biology; Bioinformatics","retraction":null,"screen_n_in":null,"score":{"opus":0.0532769633266621,"gpt":0.3159804671329204,"spread":0.2627035038062583,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001921529,0.0001940569,0.0003774803,0.0001185777,0.0001285248,0.0002352421,0.002825467,0.00006035824,0.000002548317],"category_scores_gemma":[0.0001344788,0.0001264395,0.0002599743,0.000522509,0.00007934125,0.0003182906,0.0003174131,0.000463124,0.00000415664],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003858692,"about_ca_system_score_gemma":0.0002300848,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000141749,"about_ca_topic_score_gemma":0.000002760788,"domain_scores_codex":[0.9959915,0.001836271,0.0008010344,0.0002615011,0.0008600335,0.0002496799],"domain_scores_gemma":[0.9967748,0.00175771,0.0006381206,0.000486618,0.0002291069,0.000113653],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001436281,0.0005004841,0.0000755825,0.00002257076,0.0003378391,0.0007568219,0.009315108,0.3890392,0.0483024,0.3033839,0.0011282,0.2469943],"study_design_scores_gemma":[0.001321573,0.001267279,0.002108988,0.0001270732,0.00004776849,0.00008707823,0.000252402,0.6988409,0.02323705,0.2702974,0.002109023,0.0003034702],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.03242423,0.002190535,0.953618,0.01121552,0.0001895823,0.0001945867,0.000001516884,0.00001410493,0.0001519052],"genre_scores_gemma":[0.830422,0.00005002406,0.1684562,0.0008470381,0.000206007,0.00000353074,6.949464e-7,0.00001358384,8.468624e-7],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.7979978,"threshold_uncertainty_score":0.5250468,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1500712240","doi":"10.1023/a:1008146015629","title":"Computational design of d-peptide inhibitors of hepatitis delta antigen dimerization","year":2000,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":12,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Women's Health Research Institute","funders":"National Institute of Allergy and Infectious Diseases; National Institutes of Health","keywords":"Coiled coil; Chemistry; Template; Peptide; Helix (gastropod); Monomer; Stereochemistry; Crystallography; Biology; Materials science; Biochemistry; Nanotechnology","retraction":null,"screen_n_in":null,"score":{"opus":0.006722423452440094,"gpt":0.2204403821589966,"spread":0.2137179587065565,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003834697,0.0001876256,0.0003617857,0.0001354755,0.00003856587,0.00001716137,0.0002836167,0.0001495886,0.00002114119],"category_scores_gemma":[0.0000437316,0.0001806798,0.0002029951,0.0001853447,0.0001029144,0.00001629081,0.00004125763,0.0001112155,0.000001011183],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001552509,"about_ca_system_score_gemma":0.0002344441,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001106024,"about_ca_topic_score_gemma":4.141767e-7,"domain_scores_codex":[0.9982021,0.0002962675,0.0007808686,0.0001846786,0.0003657164,0.000170412],"domain_scores_gemma":[0.9985848,0.00004892461,0.0006243313,0.0002172512,0.0004353187,0.00008935765],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002232566,0.00007368653,0.0003630093,0.00002024391,0.0001751519,0.00002712273,0.00004781687,0.5819684,0.4033902,0.000062133,0.0005144197,0.01313449],"study_design_scores_gemma":[0.001730556,0.002910538,0.002640248,0.0001893112,0.0001084556,0.0003260497,0.000007148187,0.08455831,0.9020334,0.004569852,0.0005555075,0.0003705588],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3184302,0.0004726622,0.6807843,0.00002492796,0.00008976425,0.0001611051,0.00000736147,0.000003232144,0.00002636921],"genre_scores_gemma":[0.7181592,0.0002337333,0.28132,0.0001008553,0.0001213301,0.000001418002,0.00003113683,0.00002109311,0.00001117866],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.4986432,"threshold_uncertainty_score":0.7367908,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2621395033","doi":"10.1007/s10822-017-0023-8","title":"MolAlign: an algorithm for aligning multiple small molecules","year":2017,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":11,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Cascades (Canada)","funders":"AstraZeneca","keywords":"Algorithm; Computer science; Small molecule; Conformational isomerism; Ligand (biochemistry); Molecule; Chemistry; Receptor","retraction":null,"screen_n_in":null,"score":{"opus":0.06505669721610328,"gpt":0.3274362850780747,"spread":0.2623795878619714,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","scholarly_communication"],"consensus_categories":[],"category_scores_codex":[0.002629514,0.0003668387,0.0006035689,0.000357543,0.0005036331,0.001401298,0.003561171,0.0001272845,0.000001426802],"category_scores_gemma":[0.0003936706,0.000356789,0.0004605337,0.000151184,0.00009197216,0.001504277,0.0004872299,0.0002754239,0.000004058413],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009476121,"about_ca_system_score_gemma":0.0004223837,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001191993,"about_ca_topic_score_gemma":0.000001037934,"domain_scores_codex":[0.9966834,0.0007254714,0.0008784226,0.0005409882,0.0006753947,0.0004963157],"domain_scores_gemma":[0.9952429,0.0008900851,0.001395296,0.001207923,0.0009008226,0.0003629818],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00005519583,0.0002629852,0.00002055893,0.00002303373,0.0002280836,0.0006265367,0.0003148266,0.305794,0.01651646,0.009630893,0.0003911902,0.6661362],"study_design_scores_gemma":[0.001671254,0.0009614319,0.0004199891,0.0001024129,0.00004653573,0.0004140918,0.000008709232,0.920339,0.04180394,0.03336443,0.000488059,0.0003801799],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.005398714,0.0002428378,0.9919674,0.0005660829,0.001259374,0.0004546797,0.000005217098,0.00006377245,0.00004186414],"genre_scores_gemma":[0.07343556,0.00000945901,0.9255586,0.0004745852,0.0004497233,0.0000141878,0.0000029663,0.00004439178,0.00001055004],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.665756,"threshold_uncertainty_score":0.9998884,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2990085785","doi":"10.1007/s10822-019-00253-5","title":"Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors","year":2019,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":10,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"","keywords":"Solvation; In silico; Artificial intelligence; Molecular descriptor; Quantitative structure–activity relationship; Robustness (evolution); Test set; Machine learning; Support vector machine; Computer science; Chemistry; Pattern recognition (psychology); Biological system; Computational chemistry; Molecule; Biology; Biochemistry; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.02841033867935707,"gpt":0.2251861375840109,"spread":0.1967757989046538,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002051169,0.0002333463,0.0003806291,0.0005382623,0.00007540036,0.0001374883,0.00042506,0.00009927463,0.000003321435],"category_scores_gemma":[0.00005854416,0.0002020194,0.0001135216,0.0005041464,0.00006145405,0.001060865,0.00009428547,0.0002969686,7.167172e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001012734,"about_ca_system_score_gemma":0.0003241726,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000108411,"about_ca_topic_score_gemma":3.10011e-7,"domain_scores_codex":[0.9966234,0.00131381,0.0007359901,0.0003435633,0.0007834018,0.0001998117],"domain_scores_gemma":[0.9975103,0.0004883122,0.001033402,0.0003106845,0.0005426647,0.0001146329],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002030841,0.00009456951,0.0001842452,0.00003400096,0.00007848254,0.0000171763,0.0002019435,0.8930678,0.04031508,0.02700935,0.00002191478,0.03877229],"study_design_scores_gemma":[0.001182239,0.001274583,0.0007022345,0.0002161588,0.00003726756,0.00008888383,0.00001240375,0.9478517,0.03147213,0.01693186,0.00006433747,0.0001661566],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.0903721,0.0002822592,0.9086062,0.0001371371,0.0002785095,0.0002385827,0.000001332128,0.00003921249,0.00004466572],"genre_scores_gemma":[0.5900675,0.00001070501,0.4097644,0.0000793514,0.00004365381,0.000003989433,0.00000370316,0.00001701686,0.000009728681],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.4996954,"threshold_uncertainty_score":0.8238111,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2501551732","doi":"10.1007/s10822-016-9929-9","title":"Side chain flexibility and the pore dimensions in the GABAA receptor","year":2016,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Neuroscience and Neuropharmacology Research","field":"Neuroscience","cited_by":10,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Lomonosov Moscow State University; Russian Foundation for Basic Research","keywords":"Glycine receptor; Permeation; GABAA receptor; Chemistry; Biophysics; Transmembrane domain; Crystallography; Membrane; Receptor; Glycine; Amino acid; Biochemistry; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.0649346885178456,"gpt":0.3270771269730904,"spread":0.2621424384552448,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003298551,0.0001555617,0.0002692552,0.0001763452,0.0002088538,0.00009191677,0.0008957826,0.00004673111,0.00001112087],"category_scores_gemma":[0.00125142,0.00006548213,0.0001287685,0.0004587962,0.0008215811,0.0002155034,0.0001754638,0.000469124,0.000009913028],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002738989,"about_ca_system_score_gemma":0.0001393423,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001419239,"about_ca_topic_score_gemma":2.653752e-7,"domain_scores_codex":[0.9944426,0.003775276,0.000458308,0.0003253478,0.0006353877,0.0003630883],"domain_scores_gemma":[0.9954714,0.003738436,0.0002432203,0.0003423607,0.00008428938,0.0001202765],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004066326,0.0001015208,0.00003301596,0.000003244458,0.000004254103,0.0009664089,0.0001837495,0.0001633676,0.9916342,0.001317104,0.0009341064,0.004252417],"study_design_scores_gemma":[0.004401019,0.001079233,0.000585737,0.00007797207,0.00002484117,0.00208901,0.00002773196,0.003328339,0.9794964,0.007280141,0.001429177,0.000180423],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8993468,0.0001517321,0.083057,0.0163812,0.0004392439,0.0005561865,0.000001806954,0.00001215045,0.00005385912],"genre_scores_gemma":[0.9924175,0.0003019566,0.0005963939,0.006527691,0.0000947168,0.000008611372,2.214039e-8,0.0000125025,0.00004067288],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09307061,"threshold_uncertainty_score":0.302715,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2034761313","doi":"10.1007/s10822-010-9339-3","title":"Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge","year":2010,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":10,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"TransCanada (Canada); Merck Canada Inc. (Canada)","funders":"Merck Canada","keywords":"Polarizability; Solvent; Polarizable continuum model; Thermodynamics; Statistical physics; Solvent effects; Computational chemistry; Chemical physics; Chemistry; Physics; Quantum mechanics; Molecule; Organic chemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.01734962229519997,"gpt":0.2257807153637298,"spread":0.2084310930685298,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002283462,0.0001698738,0.0003229662,0.00004517278,0.0001424218,0.00006062662,0.0003598706,0.00005286768,0.0000263187],"category_scores_gemma":[0.000008189538,0.0001103475,0.0001734541,0.00009898448,0.0001035102,0.0001898063,0.00008232876,0.0003995345,6.294076e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001309771,"about_ca_system_score_gemma":0.0000781106,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001153138,"about_ca_topic_score_gemma":0.00001454183,"domain_scores_codex":[0.9988503,0.00007431448,0.0004261471,0.0001444721,0.0003103158,0.0001944401],"domain_scores_gemma":[0.9987828,0.0001510679,0.0004739851,0.0002932597,0.0002360991,0.00006282684],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0006716248,0.001009606,0.0003330798,0.00001818145,0.002055255,0.00002460689,0.001383489,0.09814921,0.8530508,0.03461952,0.005522771,0.00316187],"study_design_scores_gemma":[0.00400663,0.00147504,0.0003099201,0.0001650471,0.0005612372,0.00001793386,0.0002493347,0.1385479,0.6508195,0.2022349,0.001227204,0.0003853193],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2023649,0.0003341924,0.7961848,0.0004774348,0.000224292,0.0001228386,0.00001899082,0.000008657688,0.0002638565],"genre_scores_gemma":[0.9394701,0.00001977387,0.05990736,0.00003774933,0.0005282446,0.000007216815,0.000006918748,0.00001613112,0.00000647262],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.7371052,"threshold_uncertainty_score":0.449984,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2768033041","doi":"10.1007/s10822-017-0085-7","title":"Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulations","year":2017,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":9,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"BC Cancer Agency; InStream Fisheries Research (Canada)","funders":"","keywords":"Farnesoid X receptor; Computational biology; Context (archaeology); Molecular dynamics; Nuclear receptor; Drug; Docking (animal); Chemistry; Computer science; Pharmacology; Biology; Biochemistry; Computational chemistry; Medicine; Transcription factor","retraction":null,"screen_n_in":null,"score":{"opus":0.04843464373060421,"gpt":0.3233124523567799,"spread":0.2748778086261757,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001564576,0.0002447945,0.0003869942,0.0002117323,0.0004392705,0.0005359301,0.001542745,0.00007459562,8.367631e-7],"category_scores_gemma":[0.000252953,0.0002080221,0.0002082271,0.0002043993,0.0001720018,0.0007064942,0.0004493,0.0003210631,4.185321e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006704406,"about_ca_system_score_gemma":0.0002880999,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009762769,"about_ca_topic_score_gemma":9.218307e-7,"domain_scores_codex":[0.9969185,0.001047499,0.0008047207,0.0003444066,0.0006070877,0.000277801],"domain_scores_gemma":[0.9958907,0.001235001,0.001366943,0.0008653256,0.0005100682,0.0001319231],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00004376107,0.00006880927,0.00002866979,0.000006998768,0.00007347655,0.00003991848,0.0001185091,0.9132879,0.06016839,0.004804042,0.000009376882,0.02135018],"study_design_scores_gemma":[0.0004319357,0.0001178512,0.001765486,0.00005369557,0.00005908533,0.0001571548,0.000002874178,0.9145322,0.01264099,0.07006239,0.000004388287,0.0001719519],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1796511,0.0002956943,0.818781,0.0006098414,0.0003204503,0.0003217425,0.00000176104,0.00001477552,0.000003742811],"genre_scores_gemma":[0.6069619,0.000006602628,0.3928637,0.00009216012,0.0000573359,0.000001132704,6.788704e-7,0.00001586494,6.263869e-7],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.4273109,"threshold_uncertainty_score":0.8482896,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3118853958","doi":"10.1007/s10822-020-00364-4","title":"Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?","year":2021,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":9,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"Canadian Network for Research and Innovation in Machining Technology, Natural Sciences and Engineering Research Council of Canada","keywords":"In silico; Permeability (electromagnetism); Membrane permeability; Chemistry; Experimental data; Membrane; Biological system; Mathematics; Biochemistry; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.05448538229946748,"gpt":0.311373341279426,"spread":0.2568879589799585,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.004726815,0.0003418048,0.0005623523,0.0001747176,0.0003167011,0.000640431,0.001707527,0.0001145982,0.00001903377],"category_scores_gemma":[0.0005837641,0.0002562408,0.0004688214,0.0008370265,0.0001238984,0.0007159315,0.0006652751,0.0006973821,0.000003794655],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000198114,"about_ca_system_score_gemma":0.0009662652,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003602147,"about_ca_topic_score_gemma":7.854786e-7,"domain_scores_codex":[0.9922382,0.004744363,0.000937794,0.000511763,0.001122833,0.0004451031],"domain_scores_gemma":[0.9942169,0.00261015,0.001022349,0.0009639114,0.0009848599,0.0002018399],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0000566959,0.0002305486,0.0004028661,0.00004653274,0.0003047309,0.001349975,0.001233668,0.935973,0.009910066,0.01181559,0.0002549877,0.0384213],"study_design_scores_gemma":[0.0006649802,0.000186197,0.001527279,0.0003698183,0.00009745865,0.001861606,0.0001891559,0.884715,0.01631224,0.09334749,0.0004078003,0.0003209403],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1153245,0.002142732,0.8788771,0.002151533,0.001172411,0.0002137929,0.000002237094,0.00005104623,0.00006464082],"genre_scores_gemma":[0.432457,0.00003998174,0.5664865,0.0006780457,0.0002938817,0.000002602798,5.741905e-7,0.00002835775,0.00001314635],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.3171325,"threshold_uncertainty_score":0.999989,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2015769796","doi":"10.1007/s10822-010-9325-9","title":"Tautomerism, Hammett σ, and QSAR","year":2010,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Lockheed Martin (Canada)","funders":"","keywords":"Tautomer; Potency; Chemistry; Quantitative structure–activity relationship; Computational chemistry; Stereochemistry; Thermodynamics; Biochemistry","retraction":null,"screen_n_in":null,"score":{"opus":0.00876395256052216,"gpt":0.2277969578317801,"spread":0.2190330052712579,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000416432,0.0001984097,0.0003408727,0.0001147958,0.00004656893,0.00009859242,0.0003024196,0.0001884182,0.0002120026],"category_scores_gemma":[0.0001636081,0.0001822994,0.0001727379,0.0001097643,0.00005862071,0.0001391827,0.0000752436,0.0007802894,0.00001125824],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003336688,"about_ca_system_score_gemma":0.0000906926,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002183804,"about_ca_topic_score_gemma":1.596124e-7,"domain_scores_codex":[0.9986144,0.00004114515,0.0004928461,0.0001971953,0.0004181228,0.0002362469],"domain_scores_gemma":[0.9985897,0.0002134081,0.0004193742,0.0002793477,0.0002017447,0.0002964359],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00004087384,0.00007436005,0.000008810738,0.00002192664,0.00007437776,0.0003040668,0.00003518082,0.0001094223,0.9734029,0.0003727475,0.0008487177,0.02470661],"study_design_scores_gemma":[0.0008690975,0.000106501,0.00001958405,0.00005093567,0.00005868283,0.001442025,0.000009681373,0.004709262,0.9807335,0.003419514,0.008386157,0.0001950906],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3889981,0.0001167959,0.609928,0.0002114956,0.0003308024,0.00003595122,8.670708e-7,0.00003194074,0.0003460124],"genre_scores_gemma":[0.7760271,0.00002876051,0.2230302,0.0003415529,0.0004545137,0.000001809859,0.000001188841,0.00004002874,0.00007481752],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.387029,"threshold_uncertainty_score":0.7433954,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1693130141","doi":"10.1007/s10822-015-9866-z","title":"WONKA: objective novel complex analysis for ensembles of protein–ligand structures","year":2015,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Degradation and Inhibitors","field":"Biochemistry, Genetics and Molecular Biology","cited_by":8,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Ministero dello Sviluppo Economico; Ontario Ministry of Economic Development and Innovation; Engineering and Physical Sciences Research Council; Genome Canada; Wellcome Trust; GlaxoSmithKline; Pfizer; Eli Lilly and Company","keywords":"Computational biology; Computer science; Biology","retraction":null,"screen_n_in":null,"score":{"opus":0.04754917324736527,"gpt":0.2814798812609693,"spread":0.2339307080136041,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005978941,0.0002022443,0.0004648759,0.0002778253,0.00004303101,0.00003983589,0.0003089367,0.0001398859,0.000002979656],"category_scores_gemma":[0.0002027719,0.000174866,0.0004209136,0.0002918847,0.00007658567,0.00001305017,0.00006731365,0.0001016534,3.306431e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002940807,"about_ca_system_score_gemma":0.0002823468,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005265848,"about_ca_topic_score_gemma":0.000001497482,"domain_scores_codex":[0.998467,0.000156162,0.0006088176,0.0002275289,0.000344262,0.0001961849],"domain_scores_gemma":[0.9977936,0.00003176404,0.0007161778,0.0002708697,0.001018608,0.0001689832],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004843771,0.0001123197,0.0000631022,0.00002030721,0.001116793,0.000007763131,0.0000684536,0.02158794,0.9735214,0.0004107857,0.001381142,0.001225694],"study_design_scores_gemma":[0.00206559,0.001909078,0.0004236762,0.0000283962,0.0002493074,0.00005277657,0.0000449612,0.003301134,0.9879354,0.001371311,0.00241484,0.0002035911],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2362249,0.0004692055,0.762705,0.00007627298,0.0001059715,0.0003643715,0.00001239915,0.000004152602,0.00003767324],"genre_scores_gemma":[0.7824374,0.000007265355,0.2171402,0.0001266002,0.0002119996,0.000008366297,0.00002325171,0.00001851917,0.0000263055],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5462126,"threshold_uncertainty_score":0.7130829,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1560397137","doi":"10.1023/a:1015941316283","title":"Identifying potential binding modes and explaining partitioning behavior using flexible alignments and multidimensional scaling","year":2001,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":8,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Guelph","funders":"","keywords":"Property (philosophy); Similarity (geometry); Projection (relational algebra); Multidimensional scaling; Computer science; Identification (biology); Biological system; Scaling; Molecular dynamics; Scheme (mathematics); Algorithm; Artificial intelligence; Statistical physics; Data mining; Chemistry; Mathematics; Computational chemistry; Physics; Machine learning; Biology; Mathematical analysis; Geometry; Image (mathematics)","retraction":null,"screen_n_in":null,"score":{"opus":0.06534173495527576,"gpt":0.3315578560303082,"spread":0.2662161210750325,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.001576446,0.0002486931,0.0003718325,0.000502834,0.0003606559,0.0005676553,0.0003300401,0.00007518544,0.000002772121],"category_scores_gemma":[0.00005387111,0.0002590861,0.0001253856,0.0003394691,0.00006562075,0.001405509,0.0004183422,0.0002496146,0.00000106871],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009541247,"about_ca_system_score_gemma":0.0001331929,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006886542,"about_ca_topic_score_gemma":8.960113e-8,"domain_scores_codex":[0.9972727,0.0005316336,0.0007106223,0.000398053,0.0007263566,0.0003606441],"domain_scores_gemma":[0.9985018,0.0003190376,0.0005277297,0.0001891068,0.0002286096,0.0002336922],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0000419868,0.00008923788,0.0005405818,0.00001716122,0.00009809421,0.001174322,0.0003536845,0.7622661,0.2081675,0.003067947,0.000009027126,0.0241744],"study_design_scores_gemma":[0.001005986,0.000139638,0.001499137,0.0003451445,0.00008373244,0.003810118,0.00007308418,0.9624892,0.02693853,0.003328274,0.000008868189,0.000278315],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.4639316,0.0002953559,0.5354139,0.00003565208,0.0002037097,0.00009393199,4.348795e-7,0.00002138686,0.000004059311],"genre_scores_gemma":[0.498933,0.00002374523,0.5008903,0.00006165851,0.00007373891,0.000001847138,6.796033e-7,0.00001329626,0.000001725443],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.2002231,"threshold_uncertainty_score":0.9999861,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2912295484","doi":"10.1007/s10822-019-00189-w","title":"AZT acts as an anti-influenza nucleotide triphosphate targeting the catalytic site of A/PR/8/34/H1N1 RNA dependent RNA polymerase","year":2019,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Influenza Virus Research Studies","field":"Medicine","cited_by":8,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"","keywords":"Favipiravir; RNA polymerase; Polymerase; RNA-dependent RNA polymerase; Nucleotide; RNA; Influenza A virus; Virology; Biology; Chemistry; Transcription (linguistics); Viral replication; Molecular biology; Enzyme; Biochemistry; Virus; Gene; Medicine","retraction":null,"screen_n_in":null,"score":{"opus":0.03514156722393864,"gpt":0.3229457125966375,"spread":0.2878041453726989,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.002731523,0.0004752843,0.00121297,0.0005018672,0.0001924863,0.0001375796,0.0007107013,0.0001517463,0.00007992253],"category_scores_gemma":[0.0006037835,0.0003340821,0.0005287242,0.0005087004,0.0001904967,0.0004871158,0.0002879622,0.0009614117,0.0001203362],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002351308,"about_ca_system_score_gemma":0.0007220778,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001185526,"about_ca_topic_score_gemma":0.000001309316,"domain_scores_codex":[0.9947286,0.0006830896,0.001493509,0.0004289203,0.001864234,0.0008016527],"domain_scores_gemma":[0.9957877,0.0005132646,0.001249108,0.0008493823,0.001083898,0.0005166755],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.002294392,0.0005844159,0.001532457,0.0002737834,0.00151902,0.003090828,0.00130214,0.01631393,0.9628261,0.0002894168,0.001161666,0.008811818],"study_design_scores_gemma":[0.007822135,0.004010569,0.004088848,0.0008225415,0.0005581146,0.0006801863,0.0002623875,0.009633552,0.969906,0.0003147972,0.001420245,0.0004806286],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9514877,0.005524584,0.0404602,0.0005491992,0.0004564137,0.001056946,0.000007272608,0.00003684504,0.0004208104],"genre_scores_gemma":[0.9847347,0.0002798595,0.01167017,0.002808012,0.0003228844,0.000005311696,0.000004127241,0.00009083615,0.00008414656],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03324692,"threshold_uncertainty_score":0.9999111,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null}]}