{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001074217,0.0009801643,0.000775193,0.0007338322,0.001105594,0.0009544334,0.0007883541,0.001298915,0.004913587],"category_scores_gemma":[0.001778728,0.0002751191,0.0006917135,0.0008015655,0.0005699421,0.000761011,0.0008431154,0.0006729827,0.0005539873],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007055942,"about_ca_system_score_gemma":0.0009172073,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01036987,"about_ca_topic_score_gemma":0.01744813,"domain_scores_codex":[0.9995003,0.0002195992,0.00001490358,0.00003726217,0.0001605022,0.00006741242],"domain_scores_gemma":[0.9992681,0.0004498544,0.00004878731,0.00006994467,0.0001250668,0.00003811103],"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":[0.0003829005,0.0007305481,0.01161399,0.0008753164,0.0001083006,0.002414808,0.0003854451,0.8497143,0.03036754,0.01501094,0.005392347,0.08300354],"study_design_scores_gemma":[0.00009199326,0.0008692525,0.003169098,0.00009260636,0.000106202,0.0008915153,0.001009562,0.9099995,0.05501248,0.008328049,0.02035265,0.00007707436],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.744447,0.00151151,0.1888286,0.00284893,0.0001002023,0.0006513368,0.00150084,0.001763982,0.05834765],"genre_scores_gemma":[0.8956334,0.001569632,0.09242089,0.000202741,0.000007659583,0.0001379103,0.0005389779,0.0001159245,0.009372797],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01036987,"threshold_uncertainty_score":0.02061903,"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."}}