{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006384127,0.0004710924,0.0009554237,0.0005878169,0.001118082,0.0007936198,0.001345766,0.001140028,0.003336501],"category_scores_gemma":[0.001185697,0.0005562821,0.0006062998,0.0006911679,0.0007296859,0.0006656795,0.0004805053,0.0008526942,0.000395817],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001862357,"about_ca_system_score_gemma":0.001943587,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01156784,"about_ca_topic_score_gemma":0.01070137,"domain_scores_codex":[0.9998102,0.00005771614,0.000006691695,0.00002414283,0.00005382656,0.00004747641],"domain_scores_gemma":[0.9996246,0.000169387,0.00002463895,0.00003111653,0.0000848405,0.00006530344],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004716556,0.0001256181,0.003744252,0.0001509385,0.00007700639,0.0004566585,0.0001467137,0.9648869,0.01289016,0.01207635,0.001152789,0.003820941],"study_design_scores_gemma":[0.00005807271,0.00005314835,0.001094903,0.0000141882,0.00001462094,0.00003431882,0.00004692375,0.9944111,0.001587905,0.002218086,0.0004455693,0.00002125068],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9472622,0.0008601939,0.04059061,0.0004632192,0.00004733237,0.00007706453,0.0007056832,0.0002595239,0.009734306],"genre_scores_gemma":[0.9740514,0.0003383844,0.02260433,0.00008313452,0.00001170809,0.0001541976,0.00102055,0.0001510066,0.001585355],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01156784,"threshold_uncertainty_score":0.02300102,"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."}}