{"id":"W4414095391","doi":"10.1039/d5em00084j","title":"Molecular docking for screening chemicals of environmental health concern: insight from a case study on bisphenols","year":2025,"lang":"en","type":"article","venue":"Environmental Science Processes & Impacts","topic":"Effects and risks of endocrine disrupting chemicals","field":"Environmental Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"John Abbott College; University of Guelph; Concordia University","funders":"Natural Sciences and Engineering Research Council of Canada; Environment and Climate Change Canada","keywords":"Docking (animal); Amino acid residue; Endocrine disruptor; Receptor; Bisphenol A; Agonist; Ligand (biochemistry); Binding site; Amino acid; Estrogen receptor","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0005694979,0.0003912822,0.0004637119,0.0001063103,0.0005402245,0.0000897471,0.0006878153,0.00006301467,0.0002293733],"category_scores_gemma":[0.0002920464,0.0003299393,0.0001062299,0.0005650994,0.001096324,0.0004859875,0.0006185119,0.0002086403,0.00002109877],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005572199,"about_ca_system_score_gemma":0.00008442636,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008447517,"about_ca_topic_score_gemma":0.00003197955,"domain_scores_codex":[0.9966685,0.0000581668,0.0005791667,0.001031501,0.0008441633,0.0008185323],"domain_scores_gemma":[0.998388,0.0003606765,0.0003673576,0.0005162355,0.000004626552,0.0003631072],"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":[0.0001022187,0.001618794,0.0900947,0.00006863005,0.00005469969,0.0001383444,0.003412236,0.001959926,0.8858699,0.000006895841,0.00009410613,0.01657959],"study_design_scores_gemma":[0.002416612,0.001194116,0.03816208,0.0002904548,0.00008035126,0.00007595769,0.008560977,0.0008062324,0.946811,0.000246305,0.000717257,0.0006386429],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9965901,0.0006050777,0.0003252225,0.0001966358,0.00007169498,0.001417741,0.0001475316,0.0000413646,0.0006045934],"genre_scores_gemma":[0.9980369,0.00005673317,0.001100481,0.0006202797,0.00002424477,0.00008786723,0.0000199215,0.00002848017,0.00002512712],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06094116,"threshold_uncertainty_score":0.9999152,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01708255746111909,"score_gpt":0.3623419456004003,"score_spread":0.3452593881392812,"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."}}