{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006917123,0.001197938,0.001236821,0.003080585,0.0004000798,0.001760398,0.00174856,0.001082263,0.02676194],"category_scores_gemma":[0.002943445,0.0005164681,0.000863779,0.00468634,0.0002067658,0.001774316,0.001200047,0.001365958,0.02011784],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004496627,"about_ca_system_score_gemma":0.001041691,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001589088,"about_ca_topic_score_gemma":0.003111744,"domain_scores_codex":[0.9995036,0.00006701363,0.0001133556,0.00009498189,0.0001729281,0.00004813044],"domain_scores_gemma":[0.9986885,0.0003381646,0.000280676,0.000209631,0.000286729,0.0001962711],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00268448,0.0004762379,0.01486767,0.01426102,0.0006494265,0.002175575,0.0003931653,0.002669001,0.04251308,0.008272618,0.5739541,0.3370837],"study_design_scores_gemma":[0.0001932648,0.0002032187,0.008885391,0.0006845441,0.0003356781,0.001527207,0.00009060921,0.001250863,0.01250256,0.002959574,0.971274,0.00009299957],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"dataset","genre_gemma":"dataset","genre_scores_codex":[0.03688783,0.04607445,0.02488771,0.001648743,0.0006432355,0.0004454538,0.8257722,0.02466607,0.03897434],"genre_scores_gemma":[0.04243394,0.02261502,0.03539465,0.001096926,0.0001869706,0.0002462661,0.8846501,0.002236085,0.01114006],"genre_candidate":"dataset","genre_consensus":"dataset","teacher_disagreement_score":0.02676194,"threshold_uncertainty_score":0.08952767,"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."}}