{"id":"W2073120190","doi":"10.1021/cb2003576","title":"Cheminformatics-Driven Discovery of Selective, Nanomolar Inhibitors for Staphylococcal Pyruvate Kinase","year":2011,"lang":"en","type":"article","venue":"ACS Chemical Biology","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":32,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University; Canada's Michael Smith Genome Sciences Centre; BC Centre for Disease Control; University of British Columbia","funders":"","keywords":"Cheminformatics; Drug discovery; Chemistry; Kinase; Computational biology; Biochemistry; Pyruvate kinase; Biology; Pharmacology; Enzyme; Bioinformatics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0002851966,0.000183492,0.0003249628,0.00009922158,0.00004023106,0.00002205205,0.0007874772,0.0001583073,0.000004029393],"category_scores_gemma":[0.0003349499,0.0001615111,0.0001472956,0.0003204329,0.0002117629,0.0004975427,0.0004458959,0.0001451318,0.000006292607],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005433246,"about_ca_system_score_gemma":0.0001245316,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000163945,"about_ca_topic_score_gemma":6.330822e-7,"domain_scores_codex":[0.9986698,0.00004951717,0.000471978,0.0003552602,0.0001112544,0.0003422086],"domain_scores_gemma":[0.9986193,0.0005634876,0.0002207987,0.0003514218,0.0001671333,0.00007783953],"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":[0.00009618954,0.0001985168,0.001422193,0.00006999973,0.00007380451,0.000001447982,0.001037233,0.00003144889,0.8999778,0.0842026,0.0003383085,0.01255047],"study_design_scores_gemma":[0.0004482932,0.0001489191,0.0004034544,0.00001389202,0.000009584912,0.000003132905,0.00001853107,0.004730161,0.9533347,0.04028166,0.0004102074,0.0001974583],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7592697,0.00003460497,0.2392865,0.00006327701,0.0001896419,0.0002421921,0.00003791478,0.0000505537,0.0008255685],"genre_scores_gemma":[0.8769572,0.000004075398,0.1227604,0.000117409,0.0000552576,0.00004710575,0.00003501616,0.000009272142,0.0000142821],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1176875,"threshold_uncertainty_score":0.658623,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02623262614463676,"score_gpt":0.2757854897649201,"score_spread":0.2495528636202833,"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."}}