{"id":"W2418230956","doi":"10.1021/acs.jmedchem.5b00162","title":"<i>De Novo</i> Conception of Small Molecule Modulators Based on Endogenous Peptide Ligands: Pyrrolodiazepin-2-one γ-Turn Mimics That Differentially Modulate Urotensin II Receptor-Mediated Vasoconstriction <i>ex Vivo</i>","year":2015,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Cardiovascular, Neuropeptides, and Oxidative Stress Research","field":"Medicine","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal; Institut National de la Recherche Scientifique","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Vasoconstriction; Peptide; Endogeny; In vivo; Ex vivo; Urotensin-II; Receptor; Turn (biochemistry); Stereochemistry; Biophysics; Biochemistry; In vitro; Internal medicine","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":[0.0001733796,0.0005211815,0.0002749717,0.0001748158,0.00009292387,0.0003079814,0.0003837186,0.0002651105,0.001505596],"category_scores_gemma":[0.0001894618,0.0001409113,0.0002614818,0.0001137044,0.0002154827,0.0004046875,0.0002936647,0.0005538714,0.0007948421],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002843718,"about_ca_system_score_gemma":0.0002579398,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001577153,"about_ca_topic_score_gemma":0.0002024153,"domain_scores_codex":[0.9999275,0.00001154984,0.000005909254,0.00001944266,0.00001276857,0.00002278391],"domain_scores_gemma":[0.9999275,0.000008733802,0.0000290549,0.000007344505,0.00001366266,0.00001363797],"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":[0.0003594942,0.0001201558,0.0002355655,0.0003298348,0.00002113728,0.0004014341,0.00006939813,0.00117811,0.9759102,0.00449876,0.0005699731,0.0163058],"study_design_scores_gemma":[0.0001389324,0.002589664,0.0004976864,0.00002109206,0.00003758108,0.0007453999,0.0000282107,0.001391727,0.9732113,0.0006197184,0.02069368,0.0000249648],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8322721,0.01234427,0.1261431,0.00104257,0.0003382056,0.001243776,0.002069436,0.0007777943,0.02376887],"genre_scores_gemma":[0.9482511,0.006515074,0.03824721,0.0004032513,0.00007518958,0.0005198382,0.0009286978,0.00004317775,0.005016407],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001505596,"threshold_uncertainty_score":0.005036652,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05285133044020482,"score_gpt":0.2559467117826866,"score_spread":0.2030953813424818,"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."}}