{"id":"W2931930663","doi":"10.1021/acs.jmedchem.9b00141","title":"Structure- and Ligand-Based Discovery of Chromane Arylsulfonamide Na<sub>v</sub>1.7 Inhibitors for the Treatment of Chronic Pain","year":2019,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Cholinesterase and Neurodegenerative Diseases","field":"Medicine","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"Xenon Pharmaceuticals (Canada)","funders":"Genentech","keywords":"Chemistry; Ligand efficiency; Lipophilicity; Ligand (biochemistry); In vivo; Stereochemistry; Potency; Mutagenesis; Structure–activity relationship; In vitro; Selectivity; Lead compound; Pharmacology; Combinatorial chemistry; Biochemistry; Receptor; Mutation","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":[0.0002110187,0.0001743595,0.000526497,0.00004585601,0.00002693407,0.000006838794,0.0000726721,0.00006716118,0.0000141731],"category_scores_gemma":[0.0001628716,0.00009752101,0.0002344593,0.00008046989,0.000147522,0.00005852099,0.00000820795,0.0001256854,1.025405e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009969659,"about_ca_system_score_gemma":0.0004253016,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003458445,"about_ca_topic_score_gemma":0.000001433735,"domain_scores_codex":[0.9988185,0.00002622198,0.000516242,0.0001379176,0.0003659089,0.0001352698],"domain_scores_gemma":[0.9984924,0.0005245758,0.0004902185,0.0001925874,0.0001889666,0.0001112701],"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":[0.001378226,0.0003339557,0.007722211,0.00104345,0.0001872455,0.00003865891,0.00009442776,0.0001007895,0.9849184,8.896133e-7,0.0002147582,0.003966974],"study_design_scores_gemma":[0.005325789,0.00295483,0.006596261,0.000847037,0.0005231001,0.0001613035,0.0001473198,0.0005560981,0.9825891,0.000009563407,0.0002139861,0.00007560053],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9906095,0.008304519,0.00008783136,0.0005319954,0.0001404369,0.0002599589,0.00005519354,0.000002610849,0.00000792533],"genre_scores_gemma":[0.9980453,0.000770478,0.00002230814,0.0001559146,0.0009275312,0.000003975768,0.00002111814,0.00001637513,0.00003695967],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00753404,"threshold_uncertainty_score":0.3976791,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008634270499524484,"score_gpt":0.2513159924065198,"score_spread":0.2426817219069953,"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."}}