{"id":"W2332608279","doi":"10.1021/ja200551y","title":"Predictable Stereoselective and Chemoselective Hydroxylations and Epoxidations with P450 3A4","year":2011,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Pharmacogenetics and Drug Metabolism","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":49,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"","keywords":"Chemistry; Hydroxylation; Stereoselectivity; Selectivity; Substrate (aquarium); Enantioselective synthesis; Enzyme; Stereochemistry; Chemical synthesis; Combinatorial chemistry; Organic chemistry; Biochemistry; Catalysis","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":[0.0002943741,0.0001355499,0.0002582327,0.0000210106,0.0002025475,0.00001272867,0.0001796148,0.00006510792,0.00004950655],"category_scores_gemma":[0.00004801995,0.00008728889,0.0001058004,0.000301448,0.000761945,0.0001011347,0.00009476702,0.0006805424,7.581207e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000441502,"about_ca_system_score_gemma":0.00009573246,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001770908,"about_ca_topic_score_gemma":0.000001021386,"domain_scores_codex":[0.9991485,0.0001214473,0.000231317,0.0001399302,0.0001400166,0.0002187298],"domain_scores_gemma":[0.9989582,0.0001730557,0.0004376506,0.00008564178,0.0001566047,0.0001888986],"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":[0.0003735027,0.0002876098,0.03523861,0.00001260938,0.0008556699,0.000003802331,0.006339026,0.00001918989,0.9447334,0.000104493,0.002435795,0.00959624],"study_design_scores_gemma":[0.001844232,0.0002186189,0.06700587,0.00001663694,0.00078493,0.0003772571,0.0008915506,0.001156843,0.9178708,0.001819533,0.007781846,0.0002319327],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.997314,0.0004824531,0.000233188,0.0005706134,0.00008054629,0.0001293437,0.00001636108,0.000009724177,0.001163751],"genre_scores_gemma":[0.994983,0.0005984707,0.002807947,0.001360373,0.0001491185,0.000006347306,6.232518e-7,0.00001357462,0.00008055166],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03176726,"threshold_uncertainty_score":0.3559538,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05675445811163024,"score_gpt":0.3548968002630979,"score_spread":0.2981423421514677,"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."}}