{"id":"W3135274413","doi":"10.1101/2021.03.09.434557","title":"Structural dynamics of cytochrome P450 3A4 in the presence of substrates and cytochrome P450 reductase","year":2021,"lang":"en","type":"preprint","venue":"bioRxiv (Cold Spring Harbor Laboratory)","topic":"Pharmacogenetics and Drug Metabolism","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Fonds de recherche du Québec – Nature et technologies; Natural Sciences and Engineering Research Council of Canada; National Institutes of Health; Centre in Green Chemistry and Catalysis","keywords":"CYP3A4; Chemistry; Hydrogen–deuterium exchange; Cytochrome P450; Stereochemistry; Allosteric regulation; Cytochrome P450 reductase; Helix (gastropod); Enzyme; Ligand (biochemistry); Biophysics; Molecular dynamics; Biochemistry; Cytochrome c; Computational chemistry; Receptor; Hydrogen; Biology; Coenzyme Q – cytochrome c reductase","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":[0.0002096061,0.0001722684,0.0001528897,0.00007999741,0.0002218468,0.0002112179,0.0002192202,0.0002011836,0.001246364],"category_scores_gemma":[0.0002956122,0.0001073954,0.0001634267,0.0001320108,0.0002445133,0.0002202329,0.0001333171,0.0003771991,0.0001888311],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002686229,"about_ca_system_score_gemma":0.0001148788,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001221561,"about_ca_topic_score_gemma":0.0008593455,"domain_scores_codex":[0.9998791,0.00002778449,0.000003878534,0.00002882429,0.0000314906,0.00002889533],"domain_scores_gemma":[0.999881,0.00003543457,0.0000359497,0.00001091885,0.00001835522,0.00001822564],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004703808,0.00003641448,0.002794967,0.0000498642,0.0000405104,0.0001084527,0.00006194069,0.0009139892,0.9932451,0.000215297,0.0001041627,0.001958951],"study_design_scores_gemma":[0.00003281969,0.0004702024,0.03596409,0.00001051061,0.00005386174,0.000296328,0.0001612134,0.01759302,0.9423257,0.0002578071,0.002809693,0.00002486544],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9975721,0.0005862513,0.001082436,0.0000614032,0.00001146006,0.000003846101,0.00009387314,0.00001195133,0.0005766298],"genre_scores_gemma":[0.9989803,0.0001772138,0.0003093429,0.00001461216,0.000003937013,0.000003693431,0.0001279329,0.000004634252,0.0003782012],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001246364,"threshold_uncertainty_score":0.004169524,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04885943678002469,"score_gpt":0.3381783180266697,"score_spread":0.289318881246645,"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."}}