{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006045809,0.0005602332,0.0008205735,0.0005636667,0.0003050716,0.0008783705,0.0004756165,0.0002785505,0.001093041],"category_scores_gemma":[0.0006436356,0.0002448049,0.0003300954,0.0005229705,0.000386124,0.0004244257,0.0003830522,0.000642597,0.0002437011],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001142829,"about_ca_system_score_gemma":0.001974206,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001198564,"about_ca_topic_score_gemma":0.002488319,"domain_scores_codex":[0.999824,0.00004537146,0.000008699167,0.00001881069,0.00008641117,0.00001669825],"domain_scores_gemma":[0.9998838,0.00005534904,0.000020435,0.000008691361,0.00001926546,0.00001243058],"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":[0.0007743912,0.0006958877,0.002917098,0.0009366248,0.0002012897,0.0003131973,0.00009569493,0.5811431,0.2273784,0.03164564,0.003897612,0.150001],"study_design_scores_gemma":[0.0002863866,0.000443242,0.0007886894,0.00002397965,0.00008682606,0.0001250669,0.00006302199,0.8099273,0.1700901,0.008243753,0.009892518,0.0000291544],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7055143,0.006978934,0.2564213,0.002581472,0.00008170833,0.0005708284,0.00230635,0.00291965,0.02262545],"genre_scores_gemma":[0.8103021,0.004693883,0.1800213,0.0003421002,0.00002841751,0.000319335,0.002200498,0.00009466363,0.001997735],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001198564,"threshold_uncertainty_score":0.008291841,"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."}}