{"meta":{"query_hash":"6cf4aea5d327","filters":{"venue":"Journal of the Indian Chemical Society"},"cohort_total":10,"direct_labels_cover":0,"predictions_cover":10,"exported":10,"export_cap":100000,"truncated":false,"label_status":"direct model label, unvalidated","prediction_status":"machine_predicted_unvalidated (Codex and Gemma teacher distillation)","score_status":"score_only:v0-immature-baseline","snapshot":{"source":"OpenAlex, pinned release, all 482 partitions","release":"2026-06-24","frame_built":"2026-07-12"},"permalink":"https://metacan.xera.ac/q/6cf4aea5d327","api":"https://metacan.xera.ac/api/v1/cohort?venue=Journal+of+the+Indian+Chemical+Society"},"results":[{"id":"W4285602032","doi":"10.1016/j.jics.2022.100647","title":"Hydrothermal processing of waste pine wood into industrially useful products","year":2022,"lang":"en","type":"article","venue":"Journal of the Indian Chemical Society","topic":"Subcritical and Supercritical Water Processes","field":"Engineering","cited_by":10,"is_retracted":false,"has_abstract":false,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Saskatchewan","funders":"University Grants Commission","keywords":"Biochar; Heat of combustion; Chemistry; Raw material; Pulp and paper industry; Hydrothermal liquefaction; Hemicellulose; Bioenergy; Cellulose; Lignin; Yield (engineering); Pyrolysis; Biofuel; Waste management; Organic chemistry; Combustion; Materials science","score_opus":0.01107302473455926,"score_gpt":0.20419407385467886,"score_spread":0.1931210491201196,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4285602032","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"metacan-v3-hybrid-931329e0061c","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9903442,0.0015054276,0.0032719714,0.00007105642,0.000050833867,0.000027573446,0.00017566868,0.00004270895,0.0045103943],"genre_scores_gemma":[0.9959865,0.0004940169,0.0013252351,0.000016531649,0.000010540515,0.000005520062,0.0000938983,0.000012368227,0.002055284],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9999459,0.0000063213456,0.0000047191065,0.0000079628735,0.000015465905,0.000019606116],"domain_scores_gemma":[0.99995375,0.000012103725,0.0000068872073,0.00000618842,0.0000091695065,0.0000119081],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008209129,0.00017952335,0.00017860359,0.00019757214,0.00022759802,0.00024544552,0.0001326657,0.00013432853,0.0011034008],"category_scores_gemma":[0.00015244879,0.000105777595,0.000195049,0.00023745613,0.00016617723,0.00029306897,0.00012600968,0.00041685553,0.00023297785],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00017937811,0.000041720443,0.0003804706,0.0001063428,0.000010416344,0.00013989206,0.00007146548,0.00040617315,0.9898241,0.00023813853,0.00010365157,0.008498204],"study_design_scores_gemma":[0.000005844399,0.000093025716,0.0016809893,0.000004808013,0.000008490869,0.000058063633,0.000035745812,0.0003533942,0.9965035,0.00006137282,0.001190456,0.000004429758],"about_ca_topic_score_codex":0.0011709672,"about_ca_topic_score_gemma":0.0052595646,"teacher_disagreement_score":0.0011709672,"about_ca_system_score_codex":0.00015509561,"about_ca_system_score_gemma":0.00038619683,"threshold_uncertainty_score":0.003691256},"labels":[],"label_agreement":null},{"id":"W4381618882","doi":"10.1016/j.jics.2023.101053","title":"In-silico design of some pyrazolopyridine analogs as breast cancer inhibitors: QSAR modeling, molecular docking, MD simulation, and pharmacological features profiling","year":2023,"lang":"en","type":"article","venue":"Journal of the Indian Chemical Society","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":8,"is_retracted":false,"has_abstract":false,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Calgary","funders":"Ahmadu Bello University","keywords":"Chemistry; Quantitative structure–activity relationship; Docking (animal); In silico; Correlation coefficient; Stereochemistry; Ligand (biochemistry); Computational chemistry; Biochemistry; Receptor; Machine learning","score_opus":0.02620619755240582,"score_gpt":0.3398258691200686,"score_spread":0.3136196715676628,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4381618882","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"metacan-v3-hybrid-931329e0061c","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9733108,0.002146366,0.018664401,0.00022875496,0.000023691384,0.00011200237,0.00047962018,0.00020654053,0.0048277904],"genre_scores_gemma":[0.9894996,0.0009682582,0.008396784,0.000032269087,0.0000039528445,0.000048032034,0.000285793,0.000012816099,0.0007522874],"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","domain_scores_codex":[0.99994516,0.000016988197,0.0000034442066,0.0000074772056,0.000014297612,0.00001263036],"domain_scores_gemma":[0.99991417,0.00004081536,0.000019060775,0.0000030678445,0.000014295751,0.000008507036],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00018243444,0.0004327387,0.0007460738,0.00031669284,0.00018560071,0.00044626073,0.00034211465,0.00024749513,0.0015414585],"category_scores_gemma":[0.0002627902,0.0002245705,0.0005246106,0.0002740102,0.00009775892,0.00018877909,0.00014173155,0.00027502884,0.00013353991],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00048411152,0.00043937855,0.0024845344,0.00036317972,0.00009814025,0.0002957283,0.000035830402,0.9181573,0.06186402,0.0015621328,0.000409457,0.013806254],"study_design_scores_gemma":[0.00010568415,0.0010525165,0.001205812,0.000012717191,0.00018640677,0.000078100406,0.000038626236,0.9679165,0.02813568,0.00019641686,0.001057027,0.000014456549],"about_ca_topic_score_codex":0.002534123,"about_ca_topic_score_gemma":0.0037709004,"teacher_disagreement_score":0.002534123,"about_ca_system_score_codex":0.00032686055,"about_ca_system_score_gemma":0.0005786571,"threshold_uncertainty_score":0.005156696},"labels":[],"label_agreement":null},{"id":"W4387867746","doi":"10.1016/j.jics.2023.101106","title":"Potential of cellulose from wood waste for immobilization Saccharomyces cerevisiae in bioethanol production","year":2023,"lang":"en","type":"article","venue":"Journal of the Indian Chemical Society","topic":"Biofuel production and bioconversion","field":"Engineering","cited_by":18,"is_retracted":false,"has_abstract":false,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Université de Sherbrooke","funders":"Kementerian Riset Teknologi Dan Pendidikan Tinggi Republik Indonesia","keywords":"Cellulose; Chemistry; Lignin; Fermentation; Biofuel; Microcrystalline cellulose; Leaching (pedology); Pulp and paper industry; Yeast; Chemical engineering; Food science; Waste management; Organic chemistry; Biochemistry; Biology","score_opus":0.010314084401431122,"score_gpt":0.21480092157881156,"score_spread":0.20448683717738045,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4387867746","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"metacan-v3-hybrid-931329e0061c","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9920284,0.0026348187,0.002407791,0.00014150752,0.000052772513,0.000012326573,0.00011408966,0.000021639502,0.0025866488],"genre_scores_gemma":[0.9955407,0.0013324041,0.0015365996,0.000020946758,0.000007455325,0.0000053183235,0.0001573475,0.000008661503,0.0013905129],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.99994445,0.0000110407045,0.0000046342498,0.000008879785,0.000016223292,0.000014770151],"domain_scores_gemma":[0.9999616,0.000010047136,0.0000034493685,0.0000036538122,0.000011864641,0.000009291364],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00013944341,0.00025321817,0.00018969209,0.0002303626,0.00020313739,0.0006123935,0.00018891055,0.0002254344,0.0007602376],"category_scores_gemma":[0.00014496449,0.00008836265,0.0003692431,0.00023690819,0.00014767925,0.0002547843,0.00019892844,0.00036305652,0.00026262214],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00013858611,0.00005006415,0.00042576165,0.00008470798,0.0000112262605,0.00010238432,0.000024010073,0.00034846074,0.9937883,0.00018484853,0.000051928222,0.0047895815],"study_design_scores_gemma":[0.000007179876,0.00011906628,0.00088175805,0.0000075753287,0.000022896573,0.000082210005,0.000053339187,0.0012128302,0.99664813,0.000051074963,0.0009086888,0.00000521304],"about_ca_topic_score_codex":0.0015521602,"about_ca_topic_score_gemma":0.0028511675,"teacher_disagreement_score":0.0015521602,"about_ca_system_score_codex":0.00019268644,"about_ca_system_score_gemma":0.00034911928,"threshold_uncertainty_score":0.003086269},"labels":[],"label_agreement":null},{"id":"W4398165063","doi":"10.1016/j.jics.2024.101185","title":"Physical and chemical properties of cassava starch biopolymer reinforced with coconut fiber and/or metakaolin","year":2024,"lang":"en","type":"article","venue":"Journal of the Indian Chemical Society","topic":"Natural Fiber Reinforced Composites","field":"Materials Science","cited_by":6,"is_retracted":false,"has_abstract":false,"route_ca_aff":false,"route_ca_fund":true,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"","funders":"Agence Universitaire de la Francophonie","keywords":"Chemistry; Metakaolin; Biopolymer; Starch; Fiber; Polymer science; Food science; Pulp and paper industry; Chemical engineering; Organic chemistry; Polymer","score_opus":0.014332789757476679,"score_gpt":0.2433885781179788,"score_spread":0.2290557883605021,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4398165063","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"metacan-v3-hybrid-931329e0061c","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9986129,0.00031337526,0.00018599728,0.0000101293535,0.000011611689,0.0000022266563,0.0000689064,0.0000064426567,0.00078842323],"genre_scores_gemma":[0.9989316,0.000113917595,0.00012320765,0.00000797892,0.0000023771079,0.000002720906,0.00006129362,0.000003869312,0.0007531164],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.99991286,0.000008603086,0.000007959414,0.000018006162,0.000033548436,0.000019085996],"domain_scores_gemma":[0.999726,0.000062288105,0.00008043586,0.00001386338,0.000072042305,0.000045334364],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00013601274,0.00021575885,0.00008912409,0.0003729908,0.00015790306,0.00017827946,0.00009116384,0.00019090288,0.001307373],"category_scores_gemma":[0.0002434918,0.00012520146,0.00019531493,0.0003051743,0.00022683997,0.00017080469,0.00008926528,0.0002910996,0.00012920433],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00017780442,0.000020034613,0.00062902196,0.000050514354,0.000008961434,0.000086362976,0.000045097357,0.00031907303,0.997561,0.000063320775,0.000028991719,0.0010098314],"study_design_scores_gemma":[0.000007457659,0.00041890296,0.020747714,0.000010587813,0.000036616773,0.00011148677,0.0001289658,0.0012807396,0.97644,0.000039270428,0.0007613697,0.00001683603],"about_ca_topic_score_codex":0.0012505405,"about_ca_topic_score_gemma":0.0017089506,"teacher_disagreement_score":0.001307373,"about_ca_system_score_codex":0.00011997117,"about_ca_system_score_gemma":0.00016066036,"threshold_uncertainty_score":0.00437361},"labels":[],"label_agreement":null},{"id":"W4402315477","doi":"10.1016/j.jics.2024.101347","title":"DFT and molecular docking studies of 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius (Smith, Bruce)","year":2024,"lang":"en","type":"article","venue":"Journal of the Indian Chemical Society","topic":"Bioactive Compounds and Antitumor Agents","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":0,"is_retracted":false,"has_abstract":false,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Regina","funders":"Aalborg Universitet; Association of Arab Universities","keywords":"Chemistry; Methanol; Docking (animal); Stereochemistry; Computational chemistry; Organic chemistry","score_opus":0.1012638268708658,"score_gpt":0.42355949570385354,"score_spread":0.32229566883298777,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4402315477","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"metacan-v3-hybrid-931329e0061c","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9886467,0.0004393144,0.0010526691,0.00018481977,0.00003152746,0.000013408309,0.00042926625,0.000053400807,0.0091487495],"genre_scores_gemma":[0.99688655,0.00025435467,0.00046613725,0.00003451507,0.0000035897094,0.000012609632,0.0002701602,0.0000063652524,0.0020657089],"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","domain_scores_codex":[0.9999739,0.0000034339153,0.0000010604609,0.0000029421456,0.000009408098,0.000009180935],"domain_scores_gemma":[0.9999553,0.000018577835,0.0000062693475,0.0000028785182,0.000011363629,0.000005603457],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00005715368,0.00027722842,0.0003302604,0.0002104506,0.0003499987,0.0001793579,0.00043710542,0.0002915582,0.008014087],"category_scores_gemma":[0.00012631476,0.00010568202,0.00035211453,0.00023429147,0.00013699806,0.00016469504,0.00017533834,0.00032548734,0.0004084847],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.0020070772,0.0012530872,0.008779964,0.001695439,0.00025323112,0.0019134321,0.00028521504,0.69887066,0.22877462,0.013614389,0.008039464,0.03451337],"study_design_scores_gemma":[0.00018033534,0.002144819,0.013096337,0.000073148214,0.00012304548,0.00019815711,0.00059830083,0.92576915,0.05307184,0.0017808309,0.0029032102,0.00006080253],"about_ca_topic_score_codex":0.0054520974,"about_ca_topic_score_gemma":0.010668685,"teacher_disagreement_score":0.008014087,"about_ca_system_score_codex":0.00017935892,"about_ca_system_score_gemma":0.00019663059,"threshold_uncertainty_score":0.026809752},"labels":[],"label_agreement":null},{"id":"W4403283158","doi":"10.1016/j.jics.2024.101403","title":"In silico identification and virtual screening to discover potent therapeutic phytochemicals against CMT2A","year":2024,"lang":"en","type":"article","venue":"Journal of the Indian Chemical Society","topic":"Hereditary Neurological Disorders","field":"Neuroscience","cited_by":4,"is_retracted":false,"has_abstract":false,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Université Laval","funders":"King Saud University","keywords":"In silico; Chemistry; Identification (biology); Virtual screening; Computational biology; Biochemistry; Drug discovery; Gene; Ecology","score_opus":0.020963401419951153,"score_gpt":0.2730753820867917,"score_spread":0.25211198066684054,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4403283158","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"metacan-v3-hybrid-931329e0061c","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9193522,0.011720525,0.033175696,0.00084036856,0.00020677019,0.00070692773,0.007672739,0.0024815865,0.023843164],"genre_scores_gemma":[0.94916123,0.004627372,0.036208216,0.00022284269,0.000026486363,0.00022886902,0.0057758484,0.000087136716,0.0036619988],"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","domain_scores_codex":[0.99981636,0.000046234978,0.000009350358,0.00003281541,0.000054811902,0.00004048979],"domain_scores_gemma":[0.9998721,0.000072185365,0.000014780468,0.000008126757,0.000017557646,0.000015255817],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00039281973,0.0010011232,0.0014460414,0.0008891959,0.00051371014,0.0011297017,0.00085102697,0.0004939601,0.0046882886],"category_scores_gemma":[0.0005547643,0.00034211433,0.0016371858,0.0008006327,0.0002071194,0.00040682647,0.0004672588,0.0007472236,0.0007518905],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.0065720216,0.0049315905,0.01729076,0.0073389583,0.0024099448,0.0029673176,0.0003122115,0.4770886,0.2964468,0.01293116,0.014097069,0.1576136],"study_design_scores_gemma":[0.0012107365,0.0047322665,0.005313075,0.0002095696,0.002651492,0.0011879575,0.00027654722,0.8470634,0.1008063,0.0039521903,0.03246997,0.00012650284],"about_ca_topic_score_codex":0.001636504,"about_ca_topic_score_gemma":0.003748936,"teacher_disagreement_score":0.0046882886,"about_ca_system_score_codex":0.0003832021,"about_ca_system_score_gemma":0.0009261315,"threshold_uncertainty_score":0.01568389},"labels":[],"label_agreement":null},{"id":"W4407240653","doi":"10.1016/j.jics.2025.101617","title":"Magnetic nanoparticles: Biosynthesis, characterization, surface functionalization and biomedical applications","year":2025,"lang":"en","type":"article","venue":"Journal of the Indian Chemical Society","topic":"Nanoparticle-Based Drug Delivery","field":"Materials Science","cited_by":9,"is_retracted":false,"has_abstract":false,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Memorial University of Newfoundland","funders":"King Faisal University","keywords":"Chemistry; Surface modification; Characterization (materials science); Nanotechnology; Nanoparticle; Biosynthesis; Magnetic nanoparticles; Biochemistry; Enzyme; Physical chemistry","score_opus":0.005281913384989841,"score_gpt":0.21205459017253328,"score_spread":0.20677267678754344,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4407240653","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"metacan-v3-hybrid-931329e0061c","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.90698016,0.040281083,0.038937923,0.001516174,0.0002504056,0.00016409524,0.0007807573,0.00031338783,0.010775955],"genre_scores_gemma":[0.96532726,0.009891008,0.015457316,0.0002382586,0.00008226604,0.000065367836,0.00083094626,0.000072504175,0.008034924],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.99987316,0.000028014343,0.000013741417,0.000023445711,0.0000421011,0.000019527717],"domain_scores_gemma":[0.9998821,0.00002725284,0.000022017635,0.000011592789,0.000039279323,0.000017593711],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00035839717,0.00029036397,0.00021204725,0.0003719795,0.00025455267,0.00038188996,0.00021627643,0.0003854559,0.00051558675],"category_scores_gemma":[0.00032853728,0.00017209272,0.00023605455,0.00023881797,0.00029180764,0.00025384812,0.00014664604,0.00038825945,0.00035464473],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00007635388,0.000032166132,0.0001508821,0.000101823476,0.00000471783,0.00003405215,0.000024485222,0.00016516268,0.9917019,0.00028861637,0.00013600352,0.0072837444],"study_design_scores_gemma":[0.000004324196,0.00015618454,0.0017905826,0.0000071754707,0.000013646537,0.0002390322,0.000018826206,0.00056847,0.9902704,0.00018053442,0.006742001,0.000008789834],"about_ca_topic_score_codex":0.00085846777,"about_ca_topic_score_gemma":0.0007770642,"teacher_disagreement_score":0.00085846777,"about_ca_system_score_codex":0.000431461,"about_ca_system_score_gemma":0.0003022674,"threshold_uncertainty_score":0.0031304955},"labels":[],"label_agreement":null},{"id":"W4413446683","doi":"10.1016/j.jics.2025.102008","title":"Machine learning-assisted in silico discovery of PDE10A Inhibitors: Integration of QSAR modeling, docking and MD simulations","year":2025,"lang":"en","type":"article","venue":"Journal of the Indian Chemical Society","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":1,"is_retracted":false,"has_abstract":true,"route_ca_aff":true,"route_ca_fund":true,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Alberta","funders":"Babasaheb Bhimrao Ambedkar University; Science and Engineering Research Board; Canadian Institutes of Health Research; University of Alberta","keywords":"Quantitative structure–activity relationship; Chemistry; In silico; Docking (animal); Computational biology; Stereochemistry; Biochemistry","score_opus":0.01683032387487916,"score_gpt":0.2932262405168846,"score_spread":0.27639591664200547,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4413446683","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"metacan-v3-hybrid-931329e0061c","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.7931962,0.0012035682,0.19339916,0.0005628227,0.000088013665,0.00024413058,0.00094891724,0.0013951467,0.008962047],"genre_scores_gemma":[0.9448649,0.00051825074,0.053003844,0.00009169006,0.000019801173,0.00020039713,0.00044787518,0.00006188825,0.00079129834],"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","domain_scores_codex":[0.9997316,0.00014014127,0.00001975603,0.000024945206,0.000053187723,0.00003033448],"domain_scores_gemma":[0.9990663,0.00070246804,0.00007815673,0.000035507615,0.00008454578,0.000033036376],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008568828,0.00083521084,0.001354483,0.0007279436,0.00035286896,0.0005620589,0.00091415714,0.000869865,0.0013577318],"category_scores_gemma":[0.0016941436,0.0004582194,0.0008405538,0.00063911773,0.00029260357,0.00050992606,0.00038236697,0.0007541573,0.00022647971],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.000043086173,0.00005502797,0.00060095266,0.00003389425,0.000029023706,0.00002837055,0.000009599267,0.995669,0.00087023975,0.0003996452,0.0000748486,0.0021862702],"study_design_scores_gemma":[0.000008471265,0.000026136344,0.00006882195,0.000001866227,0.000006712259,0.000003651871,0.00000294109,0.9993198,0.00041940506,0.000079961195,0.000060236085,0.0000020547084],"about_ca_topic_score_codex":0.009117819,"about_ca_topic_score_gemma":0.007956727,"teacher_disagreement_score":0.009117819,"about_ca_system_score_codex":0.0007995988,"about_ca_system_score_gemma":0.0011392197,"threshold_uncertainty_score":0.018129468},"labels":[],"label_agreement":null},{"id":"W4414077870","doi":"10.1016/j.jics.2025.102097","title":"Encapsulation of MOF-808 with Keggin-type SiW12 polyoxometalate for highly efficient catalytic oxidative desulfurization","year":2025,"lang":"en","type":"article","venue":"Journal of the Indian Chemical Society","topic":"Catalysis and Hydrodesulfurization Studies","field":"Engineering","cited_by":3,"is_retracted":false,"has_abstract":false,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"Western University","funders":"Yayasan UTP; Universiti Teknologi Petronas","keywords":"Dibenzothiophene; Polyoxometalate; Flue-gas desulfurization; Catalysis; Benzothiophene; Reusability; Mesoporous material","score_opus":0.005677765187521475,"score_gpt":0.21329661956907223,"score_spread":0.20761885438155075,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4414077870","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"metacan-v3-hybrid-931329e0061c","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.9981463,0.00015555955,0.0010544661,0.00001692792,0.000006075679,0.000004911693,0.000041714764,0.000047872894,0.0005261195],"genre_scores_gemma":[0.9971396,0.00009240299,0.0008779937,0.0000053648923,0.0000012006262,0.0000069970656,0.000055770124,0.000014799826,0.0018060253],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9999511,0.0000035873363,0.000004053595,0.000011846427,0.000013417373,0.000015962545],"domain_scores_gemma":[0.99996936,0.0000035707214,0.0000114596905,0.0000045757106,0.0000060947104,0.0000050205776],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007070957,0.00018578982,0.00016809245,0.00009418424,0.000094645744,0.0001982581,0.00020614456,0.00020817347,0.00081776566],"category_scores_gemma":[0.00009647621,0.00010909637,0.00012679421,0.00010815635,0.00009966528,0.0001987485,0.00018929262,0.0001981449,0.0002617268],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.000065933215,0.000012596039,0.00012342136,0.00003923323,0.000004588275,0.000029240811,0.000019607742,0.00009178205,0.99758935,0.00009880905,0.000045019744,0.0018804269],"study_design_scores_gemma":[0.0000030359251,0.000046146808,0.00043905593,0.0000015566528,0.000004088129,0.000022003476,0.0000065656145,0.0004158157,0.9984219,0.0000074536783,0.0006297742,0.0000026461607],"about_ca_topic_score_codex":0.00057999993,"about_ca_topic_score_gemma":0.00094323186,"teacher_disagreement_score":0.00081776566,"about_ca_system_score_codex":0.00017526496,"about_ca_system_score_gemma":0.0001035853,"threshold_uncertainty_score":0.002735734},"labels":[],"label_agreement":null},{"id":"W4415184516","doi":"10.1016/j.jics.2025.102191","title":"Sulfur-rich hydrochar material with mesoporous surface from pulasan peel via hydrothermal process for methylene blue dye removal: Factorial optimization by response surface methodology","year":2025,"lang":"en","type":"article","venue":"Journal of the Indian Chemical Society","topic":"Adsorption and biosorption for pollutant removal","field":"Environmental Science","cited_by":0,"is_retracted":false,"has_abstract":false,"route_ca_aff":true,"route_ca_fund":false,"route_ca_venue":false,"route_about_ca":false,"ca_institutions":"University of Saskatchewan","funders":"Universiti Teknologi MARA; Research Management Centre, International Islamic University Malaysia; King Saud University","keywords":"Methylene blue; Adsorption; Mesoporous material; Cationic polymerization; Hydrothermal circulation; Response surface methodology; Langmuir adsorption model","score_opus":0.01362319526473299,"score_gpt":0.2619110754038461,"score_spread":0.24828788013911313,"validation_status":"score_only:v0-immature-baseline","prediction":{"id":"W4415184516","genre_codex":"empirical","genre_gemma":"empirical","domain_codex":null,"domain_gemma":null,"model_version":"metacan-v3-hybrid-931329e0061c","genre_candidate":"empirical","genre_consensus":"empirical","domain_candidate":null,"domain_consensus":null,"prediction_status":"machine_predicted_unvalidated","genre_scores_codex":[0.99806327,0.0003258664,0.0010069597,0.000029873523,0.000014814835,0.00001658202,0.0000940165,0.000023157632,0.00042529334],"genre_scores_gemma":[0.99657,0.0004123028,0.0015376209,0.00001838784,0.0000072047524,0.00001732375,0.000119031065,0.000011215644,0.0013068361],"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","domain_scores_codex":[0.9999019,0.000010917024,0.000009963686,0.000021031641,0.00003198146,0.000024232262],"domain_scores_gemma":[0.9999231,0.000017304052,0.00002054478,0.000005843207,0.000017989629,0.000015220699],"candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00018348412,0.00029339298,0.0004329275,0.00034428787,0.00019061823,0.00035209188,0.00027646165,0.00030705376,0.0010837276],"category_scores_gemma":[0.00016440352,0.00021593996,0.00057444035,0.00029211436,0.00018587238,0.00037003227,0.00022729831,0.0004360793,0.00023429551],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_system_candidate":false,"about_ca_system_consensus":false,"study_design_scores_codex":[0.00014042424,0.00009371387,0.0001461899,0.00010941758,0.000011828984,0.000061597246,0.00001557743,0.00040420625,0.9970114,0.000043555196,0.000022560138,0.0019394897],"study_design_scores_gemma":[0.000022192813,0.0005780277,0.0020339717,0.000007222005,0.000037267157,0.00006719844,0.00003763291,0.00094640313,0.9956779,0.000026292159,0.00055450556,0.000011377976],"about_ca_topic_score_codex":0.0004955775,"about_ca_topic_score_gemma":0.0019178631,"teacher_disagreement_score":0.0010837276,"about_ca_system_score_codex":0.00022029338,"about_ca_system_score_gemma":0.00025160768,"threshold_uncertainty_score":0.0036254525},"labels":[],"label_agreement":null}]}