{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008541385,0.0001416154,0.0003342346,0.00010549,0.00008028403,0.00001826504,0.0001407102,0.00008188752,0.00002788062],"category_scores_gemma":[0.001812447,0.0001082028,0.00006000264,0.0003072565,0.0002307336,0.00012687,0.00004019589,0.0002906212,0.000001182379],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005739064,"about_ca_system_score_gemma":0.0001951505,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001167149,"about_ca_topic_score_gemma":4.141448e-7,"domain_scores_codex":[0.9984781,0.00006863227,0.0004938136,0.0002029747,0.0005634499,0.0001930451],"domain_scores_gemma":[0.9984424,0.0008672259,0.0003579089,0.00005659259,0.0001191175,0.0001568278],"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":[0.000168871,0.0001031091,0.00007889425,0.0001144522,0.00001470694,0.0001175035,0.00059974,0.0004527617,0.9964295,0.00002530048,0.001343433,0.0005517328],"study_design_scores_gemma":[0.0009914271,0.00008706259,0.0003713821,0.0002701296,0.00002970171,0.001273951,0.0007234245,0.002190698,0.9934435,0.0004257727,0.0000889996,0.0001039798],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9964285,0.0001950185,0.000183739,0.00256801,0.00019277,0.00008095508,0.000006165084,0.00000844411,0.0003363431],"genre_scores_gemma":[0.9984078,0.0005462913,0.0002469303,0.0001827888,0.0002403984,0.000003662194,3.917358e-7,0.00001209292,0.0003595758],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002986024,"threshold_uncertainty_score":0.4412383,"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."}}