{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001597292,0.0001201167,0.0001506349,0.00001264386,0.0001351493,0.000008455303,0.000167185,0.00004282391,0.0007148463],"category_scores_gemma":[0.0001904213,0.00006230798,0.00010638,0.0001577081,0.0003723005,0.00002670869,0.00007487898,0.0001790959,0.000008943893],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001977982,"about_ca_system_score_gemma":0.00003057804,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001438706,"about_ca_topic_score_gemma":1.41191e-7,"domain_scores_codex":[0.9989413,0.00006192642,0.0001862111,0.0002357798,0.0004118305,0.0001629543],"domain_scores_gemma":[0.9993357,0.0001808578,0.0001978862,0.0002278295,0.00001735429,0.00004033847],"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":[0.0000374217,0.00003681914,0.0003779891,0.00001641508,0.00001386174,0.0000161826,0.0005226854,0.01155092,0.9856312,0.000002650474,0.001765633,0.00002820114],"study_design_scores_gemma":[0.0002133409,0.00003950458,0.0002505768,0.00005588743,0.0000158623,0.00003512418,0.0001875379,0.0005391855,0.9985437,0.000003477767,0.00005237518,0.00006340209],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9940719,0.0000316421,0.00009414786,0.005051403,0.00008947292,0.0000869939,0.00003695219,0.0000061309,0.000531344],"genre_scores_gemma":[0.9989155,0.000125889,0.00001097353,0.000508561,0.0001106606,0.000004878762,0.00001408597,0.00001046242,0.0002989801],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01291251,"threshold_uncertainty_score":0.7827066,"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."}}