{"id":"W3186435586","doi":"10.1021/acsmedchemlett.1c00305","title":"A Retrospective Look at the Impact of Binding Site Environment on the Optimization of TRPA1 Antagonists","year":2021,"lang":"en","type":"article","venue":"ACS Medicinal Chemistry Letters","topic":"Ion Channels and Receptors","field":"Neuroscience","cited_by":19,"is_retracted":false,"has_abstract":true,"ca_institutions":"Paraza Pharma (Canada)","funders":"","keywords":"Antagonist; Binding site; Sulfonamide; Chemistry; Drug discovery; Pharmacology; Biophysics; Medicine; Receptor; Biochemistry; Biology; Stereochemistry","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":[0.0007263384,0.000398843,0.000502679,0.000288884,0.0003498246,0.0009096543,0.00035755,0.0003297932,0.002750574],"category_scores_gemma":[0.001046263,0.0002419815,0.0004282976,0.0004548045,0.0002312408,0.0007574124,0.0003565673,0.0008287936,0.001069637],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000499802,"about_ca_system_score_gemma":0.0005069784,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008112086,"about_ca_topic_score_gemma":0.001395369,"domain_scores_codex":[0.9996678,0.00007101574,0.00002179026,0.00006450191,0.0001238969,0.00005097492],"domain_scores_gemma":[0.999709,0.0000877827,0.0000421875,0.00002337614,0.0001093453,0.00002830437],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"observational","study_design_scores_codex":[0.001505785,0.0004865416,0.005760862,0.002449153,0.0001772342,0.0009501362,0.0003154302,0.05530003,0.6669471,0.01027557,0.01212208,0.2437101],"study_design_scores_gemma":[0.00009840002,0.005185191,0.008503348,0.0003657657,0.0003956391,0.001471775,0.0005021942,0.04418894,0.7277865,0.003129042,0.2081917,0.0001815697],"study_design_candidate":"observational","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8178462,0.1079218,0.03404009,0.002520752,0.0003402072,0.0001744924,0.00255959,0.0006157776,0.03398113],"genre_scores_gemma":[0.8604063,0.09517809,0.03024909,0.0009476423,0.0001241575,0.0001282771,0.001913467,0.0004597319,0.01059323],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002750574,"threshold_uncertainty_score":0.009201586,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01563703109659399,"score_gpt":0.246270412114339,"score_spread":0.230633381017745,"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."}}