{"id":"W4415093753","doi":"10.1021/acs.jmedchem.5c01467","title":"Use of P450 Enzymes for Late-Stage Functionalization in Drug Discovery","year":2025,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Pharmacogenetics and Drug Metabolism","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Discovery Centre","funders":"Wellcome Trust","keywords":"Drug discovery; Hydroxylation; Chemical synthesis; Enzyme; Metabolic stability; High-throughput screening; Drug; Biocatalysis","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":[0.0005853391,0.0007114856,0.0003189633,0.0005000402,0.0002359578,0.0005818881,0.0004014364,0.0003891731,0.004490192],"category_scores_gemma":[0.0004952436,0.000290987,0.0003791513,0.0003538944,0.0002879419,0.000545015,0.000371091,0.0008456213,0.002215669],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002209387,"about_ca_system_score_gemma":0.0002737668,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003520828,"about_ca_topic_score_gemma":0.0007249964,"domain_scores_codex":[0.9996334,0.00008366678,0.00002207727,0.00008439411,0.000140353,0.00003605189],"domain_scores_gemma":[0.999701,0.0001127254,0.00005172332,0.00005961533,0.00005127345,0.00002370622],"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":[0.00006841945,0.00001813649,0.0001860756,0.00006770712,0.00001035426,0.00006837229,0.00001164937,0.0001046154,0.985885,0.0002880223,0.0003553056,0.01293622],"study_design_scores_gemma":[0.00001132621,0.0001630362,0.0009661528,0.000003891977,0.00001108968,0.0002473372,0.000005792821,0.001127782,0.9912931,0.0001169507,0.006044894,0.000008542713],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.3744116,0.005621657,0.5913386,0.001030761,0.0002126385,0.0005334765,0.003733478,0.005135811,0.01798208],"genre_scores_gemma":[0.639327,0.00534565,0.3305171,0.000353447,0.0001379015,0.0003835752,0.005016441,0.0005172625,0.01840156],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.004490192,"threshold_uncertainty_score":0.0150212,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.104177169566298,"score_gpt":0.4332439196006316,"score_spread":0.3290667500343336,"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."}}