{"id":"W2557663861","doi":"10.1002/cbic.201600546","title":"Active Site Crowding of Cytochrome P450 3A4 as a Strategy To Alter Its Selectivity","year":2016,"lang":"en","type":"article","venue":"ChemBioChem","topic":"Pharmacogenetics and Drug Metabolism","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"","keywords":"Steric effects; Chemistry; Active site; Selectivity; Hydroxylation; Cytochrome P450; Stereochemistry; Stereoselectivity; Substrate (aquarium); Protein engineering; Combinatorial chemistry; Rational design; Steroid; Enzyme; Biochemistry; Catalysis; Biology; Hormone","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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0004450525,0.0003082265,0.0004121439,0.0001404168,0.0001235692,0.00001446407,0.0003393227,0.0002981949,0.002045217],"category_scores_gemma":[0.0001722879,0.0002506487,0.0001503234,0.0003581096,0.0001248066,0.0001353031,0.0001939525,0.000350918,0.0007204091],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009124482,"about_ca_system_score_gemma":0.0001672033,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009793531,"about_ca_topic_score_gemma":0.000003570649,"domain_scores_codex":[0.9981356,0.0001709173,0.0003521441,0.000512003,0.0002110262,0.0006183048],"domain_scores_gemma":[0.9985898,0.0002672203,0.0001719353,0.0002590696,0.0002506407,0.0004613871],"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":[0.0004436031,0.0002545022,0.0002562332,0.00004326626,0.0001849614,0.00001537049,0.0005787446,0.00002070995,0.9679926,0.0004222059,0.001785566,0.02800225],"study_design_scores_gemma":[0.001767631,0.0001597791,0.002761744,0.00002751085,0.0001187938,0.00001839139,0.00003057798,0.00006957555,0.9681801,0.0003664929,0.02616675,0.000332705],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9829295,0.0005339216,0.0001178337,0.0005642946,0.000316147,0.0004519109,0.0001942713,0.00006833713,0.01482377],"genre_scores_gemma":[0.9952803,0.0001884542,0.00007988098,0.001215239,0.0003835219,0.00007130391,0.0000077608,0.00004018579,0.002733319],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02766954,"threshold_uncertainty_score":0.9999946,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1040393767824018,"score_gpt":0.4469718959792338,"score_spread":0.342932519196832,"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."}}