{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00012568,0.0002217864,0.000264585,0.0001132561,0.0002427417,0.0003114227,0.0002267879,0.0002451681,0.00234345],"category_scores_gemma":[0.0002423881,0.0001686081,0.0001759867,0.00008762642,0.0002187562,0.0001355353,0.0001330756,0.000303971,0.0002807137],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003548591,"about_ca_system_score_gemma":0.0002931796,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001463376,"about_ca_topic_score_gemma":0.002018178,"domain_scores_codex":[0.999949,0.00001198392,0.000002135436,0.000009518052,0.00001239209,0.00001495234],"domain_scores_gemma":[0.9999098,0.0000354238,0.00002122868,0.000004017755,0.000009650224,0.0000198674],"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":[0.001482644,0.0002105172,0.004104697,0.0003445908,0.00007664913,0.0008824698,0.000143795,0.04063812,0.9382191,0.007731148,0.0005699995,0.005596394],"study_design_scores_gemma":[0.0007919699,0.004413689,0.0277255,0.00006329025,0.0002389511,0.0009107223,0.0007117642,0.2968652,0.6568919,0.003970042,0.007287582,0.0001293563],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9972378,0.0002975184,0.0009397625,0.00004590275,0.000009865837,0.000007834035,0.00006416111,0.00002096241,0.001376198],"genre_scores_gemma":[0.9992903,0.0001142589,0.0003256332,0.00001139041,0.000001710346,0.00000452084,0.00004198501,0.00000356779,0.000206544],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00234345,"threshold_uncertainty_score":0.00783962,"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."}}