{"id":"W4385239172","doi":"10.1002/hlca.202300097","title":"Structural Determinants of the Binding and Activation of Estrogen Receptor α by Phenolic Thieno[2,3‐ <i>d</i> ]pyrimidines","year":2023,"lang":"en","type":"article","venue":"Helvetica Chimica Acta","topic":"Estrogen and related hormone effects","field":"Biochemistry, Genetics and Molecular Biology","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Janssen Biotech; Biological and Environmental Research; Genentech; Ontario Genomics Institute; European Federation of Pharmaceutical Industries and Associations; National Institutes of Health; Ontario Genomics; Merck KGaA; Genome Canada; Loyola University Chicago; Bayer; McGill University; Takeda Pharmaceuticals U.S.A.; Pfizer; Bristol-Myers Squibb; North Carolina Biotechnology Center; Genentech Foundation; Boehringer Ingelheim; Argonne National Laboratory; U.S. Department of Energy; U.S. Department of Defense","keywords":"Chemistry; Estrogen receptor; Phenols; Stereochemistry; Receptor; Estrogen; Nonsteroidal; Molecular dynamics; Biochemistry; Computational chemistry; Internal medicine","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009702089,0.0001280939,0.0001572077,0.00004147648,0.00008564623,0.000008525854,0.0001813545,0.0002050695,0.000005803004],"category_scores_gemma":[0.0001148062,0.00008920774,0.00007449965,0.0002060683,0.0001729478,0.000005648486,0.000158794,0.0001195648,0.000002250665],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000005740325,"about_ca_system_score_gemma":0.00003520282,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006342054,"about_ca_topic_score_gemma":4.593141e-7,"domain_scores_codex":[0.9992021,0.00005755304,0.0002022385,0.0002060557,0.0001243657,0.0002076353],"domain_scores_gemma":[0.9994824,0.00003317522,0.0001490087,0.0002473882,0.00003623988,0.00005179411],"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":[0.0000471301,0.00001297184,0.004734085,0.00004159926,0.00003527234,9.650375e-8,0.00008828284,0.00000113831,0.9934133,0.00002811441,0.001163336,0.0004346654],"study_design_scores_gemma":[0.0002798314,0.0001271864,0.003601198,0.00004762098,0.00002698533,0.000007305857,0.00005175585,0.0001746264,0.9950005,0.00002602467,0.0005580534,0.00009893353],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9992129,0.0001041203,5.548624e-7,0.000201054,0.0001175986,0.0001775827,0.00004726128,0.00001259297,0.0001263427],"genre_scores_gemma":[0.9993656,0.000305307,0.00005988817,0.00002892069,0.00004927211,0.000006727525,0.00005506887,0.00001973129,0.0001094958],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001587171,"threshold_uncertainty_score":0.3637786,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008467154935690517,"score_gpt":0.2372594784451267,"score_spread":0.2287923235094361,"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."}}