{"id":"W4376637307","doi":"10.1021/acs.jmedchem.3c00447","title":"<i>In Silico</i>-Guided Rational Drug Design and Synthesis of Novel 4-(Thiophen-2-yl)butanamides as Potent and Selective TRPV1 Agonists","year":2023,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Ion Channels and Receptors","field":"Neuroscience","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université Laval","funders":"Dipartimenti di Eccellenza","keywords":"Chemistry; In silico; TRPV1; Molecular model; Stereochemistry; Docking (animal); Agonist; Pharmacophore; Lead compound; Rational design; In vivo; Thiophene; Combinatorial chemistry; In vitro; Biochemistry; Receptor; Transient receptor potential channel; Organic chemistry; Nanotechnology","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":[0.0002667404,0.0006471071,0.0005642785,0.0002262675,0.0001910393,0.0005199458,0.0004865085,0.0003015329,0.001490008],"category_scores_gemma":[0.0002624131,0.0002153716,0.0005777524,0.0002009812,0.0002461437,0.0003267138,0.0003212356,0.0005241025,0.0007058767],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004254928,"about_ca_system_score_gemma":0.0007045994,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006368228,"about_ca_topic_score_gemma":0.001533401,"domain_scores_codex":[0.9998864,0.0000299219,0.000006036155,0.00002128065,0.00002985289,0.00002646677],"domain_scores_gemma":[0.9999473,0.0000130881,0.00001532859,0.000005331985,0.0000115833,0.000007323249],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006851653,0.0004697249,0.0008208633,0.001158949,0.0001309787,0.0007413545,0.0001047321,0.2118776,0.7286355,0.01345408,0.001765824,0.0401551],"study_design_scores_gemma":[0.0004345666,0.002898136,0.0006594101,0.00006051099,0.0001451547,0.0005893395,0.00009527335,0.243519,0.7265192,0.00284826,0.02214583,0.00008535663],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.728032,0.00712433,0.240799,0.001006875,0.0001872164,0.0007334449,0.00164296,0.00097408,0.01950011],"genre_scores_gemma":[0.8908218,0.004913248,0.09899322,0.0002691878,0.0000224127,0.000373916,0.0009827672,0.0001211951,0.00350213],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001490008,"threshold_uncertainty_score":0.004984558,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03093124204598438,"score_gpt":0.2858139046599856,"score_spread":0.2548826626140012,"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."}}