{"id":"W4393311212","doi":"10.1021/acscatal.4c00086","title":"Choose Your Own Adventure: A Comprehensive Database of Reactions Catalyzed by Cytochrome P450 BM3 Variants","year":2024,"lang":"en","type":"article","venue":"ACS Catalysis","topic":"Pharmacogenetics and Drug Metabolism","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":43,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal; PROTEO; Centre in Green Chemistry and Catalysis","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Government of Canada","keywords":"Catalysis; Cytochrome P450; Chemistry; Database; Combinatorial chemistry; Computer science; Organic chemistry; Enzyme","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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0005044814,0.0003988828,0.0005904649,0.0003708075,0.0002405861,0.00004802162,0.0005531957,0.0003046515,0.001722919],"category_scores_gemma":[0.00009209288,0.0003793853,0.0003097679,0.001101007,0.0002502803,0.0003058235,0.0002745287,0.0008796405,0.0005138243],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006992997,"about_ca_system_score_gemma":0.0001841932,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000317067,"about_ca_topic_score_gemma":0.00001030806,"domain_scores_codex":[0.9973731,0.0003204437,0.0007119399,0.0006896245,0.0003437716,0.0005610897],"domain_scores_gemma":[0.998104,0.000406716,0.0002190247,0.0006616591,0.0002022538,0.0004063287],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0001165819,0.0004772712,0.0000864934,0.0002451967,0.00157072,0.0001271771,0.0006893082,0.0001671536,0.9560064,0.0003286547,0.02614211,0.01404292],"study_design_scores_gemma":[0.001360484,0.00002770805,0.001238636,0.00004808581,0.002385715,0.00007204591,0.0001780449,0.002103808,0.4845393,0.0002122723,0.5073838,0.0004500707],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9542893,0.03397924,0.0004395124,0.001046925,0.001803035,0.0006104333,0.005861983,0.0002284155,0.001741217],"genre_scores_gemma":[0.9884283,0.005812926,0.0001982617,0.0007160585,0.0003713222,0.0001132924,0.002799946,0.00006523102,0.00149465],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4812417,"threshold_uncertainty_score":0.9998658,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0872332195924262,"score_gpt":0.420370990450789,"score_spread":0.3331377708583628,"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."}}