{"id":"W4242683899","doi":"10.1002/(sici)1097-0134(20000301)38:4<414::aid-prot7>3.3.co;2-o","title":"Monte Carlo-minimized energy profile of estradiol in the ligand-binding tunnel of 17β-hydroxysteroid dehydrogenase: Atomic mechanisms of steroid recognition","year":2000,"lang":"en","type":"article","venue":"Proteins Structure Function and Bioinformatics","topic":"Estrogen and related hormone effects","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Medical Council of Canada; Université Laval","funders":"","keywords":"Steroid; Dehydrogenase; Binding site; Chemistry; Intermolecular force; Substrate (aquarium); Ligand (biochemistry); Crystallography; Binding energy; Stereochemistry; Monte Carlo method; Enzyme; Molecule; Receptor; Physics; Biochemistry; Biology; Hormone; Atomic physics","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":[0.000178082,0.0001739145,0.000260303,0.00009691843,0.00004705489,0.00001101123,0.00011495,0.0002491268,0.00002161598],"category_scores_gemma":[0.00001702363,0.0001193587,0.00008865175,0.0001633295,0.00008295699,0.00001838877,0.00002424734,0.000121226,7.797493e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000008220343,"about_ca_system_score_gemma":0.00004081705,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003216975,"about_ca_topic_score_gemma":0.00001477304,"domain_scores_codex":[0.9989263,0.00007300399,0.0005331456,0.0001342319,0.0001727406,0.0001605291],"domain_scores_gemma":[0.9993736,0.00001414229,0.000309322,0.000207332,0.00005540845,0.00004015388],"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":[0.000665687,0.00005757935,0.0001139099,0.0003356781,0.0001034759,8.62566e-7,0.000475484,0.0001215581,0.9776034,0.00006423581,0.00002839377,0.02042974],"study_design_scores_gemma":[0.001755278,0.001020277,0.0002452689,0.0001191886,0.00007015128,0.00006418714,0.0004205259,0.003775502,0.9919365,0.0003697095,0.00006891392,0.0001544698],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9976491,0.0003476571,0.001076331,0.00001298103,0.00005815415,0.0005121066,0.0001148882,0.000006517648,0.000222307],"genre_scores_gemma":[0.9971943,0.0002286636,0.002291749,0.00004013162,0.00002683499,0.00002392689,0.0001450811,0.00001161324,0.00003763073],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02027527,"threshold_uncertainty_score":0.4867308,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00518838555283514,"score_gpt":0.1867974831009528,"score_spread":0.1816090975481177,"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."}}