{"id":"W3025363231","doi":"10.1039/d0sc01232g","title":"Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion","year":2020,"lang":"en","type":"article","venue":"Chemical Science","topic":"Software Testing and Debugging Techniques","field":"Computer Science","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium","funders":"Biotechnology and Biological Sciences Research Council; Novartis Pharma; Medical Research Council; Ministero dello Sviluppo Economico; Innovative Medicines Initiative; Royal Society; Ontario Ministry of Economic Development and Innovation; Diamond Light Source; Wellcome Trust; Fundação de Amparo à Pesquisa do Estado de São Paulo; Genome Canada; Department of Biochemistry, University of Cambridge; AbbVie; European Federation of Pharmaceutical Industries and Associations; Merck KGaA; Meso Scale Diagnostics; Engineering and Physical Sciences Research Council; AstraZeneca; Takeda Pharmaceuticals U.S.A.; University of Warwick; Pfizer","keywords":"Fragment (logic); Computer science; Chemistry; Programming language","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002996163,0.00005078196,0.00008567797,0.00002701297,0.00004853825,0.00002515019,0.000543787,0.00003059661,0.000002420705],"category_scores_gemma":[0.001332279,0.00003847529,0.0000322733,0.0006809488,0.0003346989,0.0002923032,0.0001645659,0.0000528371,1.240557e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002087743,"about_ca_system_score_gemma":0.0001471328,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001255596,"about_ca_topic_score_gemma":5.839193e-7,"domain_scores_codex":[0.9992022,0.00001999158,0.0001985426,0.000220712,0.0002554602,0.0001031216],"domain_scores_gemma":[0.9993543,0.0002474972,0.0001120682,0.0001624238,0.00008748179,0.00003620089],"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":[0.0000119296,0.00005569896,0.03256857,0.00003699575,0.000001223746,6.539259e-8,0.001035308,0.00001260412,0.9250371,0.00459461,0.0003297052,0.0363162],"study_design_scores_gemma":[0.00009869487,0.00002556599,0.04273931,0.00002569318,9.295954e-7,5.482093e-7,0.000006138964,0.1084669,0.8367979,0.01178842,0.000007342006,0.00004254718],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5518078,0.00001103626,0.4466018,0.001070491,0.00004053348,0.000153282,0.0000014652,0.0002263888,0.00008723545],"genre_scores_gemma":[0.8701138,7.13369e-7,0.129775,0.0000853583,0.000009016078,0.00001378705,6.303389e-7,0.0000012174,4.134978e-7],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3183061,"threshold_uncertainty_score":0.1594958,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03892374805816375,"score_gpt":0.2544119103840911,"score_spread":0.2154881623259273,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}