{"id":"W2011963145","doi":"10.1021/jm1016285","title":"Design of Novel Neurokinin 1 Receptor Antagonists Based on Conformationally Constrained Aromatic Amino Acids and Discovery of a Potent Chimeric Opioid Agonist-Neurokinin 1 Receptor Antagonist","year":2011,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Neuropeptides and Animal Physiology","field":"Neuroscience","cited_by":44,"is_retracted":false,"has_abstract":true,"ca_institutions":"Montreal Clinical Research Institute","funders":"National Institute on Drug Abuse; Canadian Institutes of Health Research","keywords":"Chemistry; Agonist; Stereochemistry; Pharmacophore; Receptor; Antagonist; Tachykinin receptor 1; Partial agonist; Ligand (biochemistry); Opioid receptor; Substance P; Biochemistry; Neuropeptide","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0002165407,0.0004248573,0.0006653725,0.0001398848,0.0001345832,0.0003432949,0.0004841861,0.0002961745,0.000802581],"category_scores_gemma":[0.000138387,0.0002400045,0.0003047882,0.0001602983,0.0002017192,0.0002356633,0.0002881959,0.000764343,0.0004656958],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003493417,"about_ca_system_score_gemma":0.0002628358,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000327788,"about_ca_topic_score_gemma":0.0009154106,"domain_scores_codex":[0.9998468,0.00002772455,0.00001282814,0.00002455951,0.00004603785,0.00004203428],"domain_scores_gemma":[0.9999399,0.000006091498,0.00001720551,0.000004907159,0.00001004924,0.00002192062],"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":[0.0001655092,0.00004705989,0.00008157519,0.00004663243,0.00001423506,0.00006549295,0.00001738405,0.0009426733,0.9957964,0.0002986829,0.00004115054,0.002483237],"study_design_scores_gemma":[0.0001569325,0.002035801,0.00117154,0.00001322358,0.00007133222,0.0004959789,0.00003301763,0.005009068,0.9824416,0.0001217523,0.008418058,0.00003166387],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9786986,0.003073073,0.01466456,0.0001281222,0.00004718219,0.0002347637,0.000289654,0.0001183227,0.002745774],"genre_scores_gemma":[0.9764109,0.002488633,0.01826688,0.0001849255,0.00001750506,0.0002000089,0.0004391067,0.0000272517,0.001964814],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.000802581,"threshold_uncertainty_score":0.002684891,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04058733541861147,"score_gpt":0.249783942867018,"score_spread":0.2091966074484065,"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."}}