{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.001228318,0.0004156185,0.001147781,0.0002618119,0.0001034075,0.00003119937,0.000308934,0.0003203546,0.0001314987],"category_scores_gemma":[0.001362217,0.0003559311,0.0006529935,0.0004155005,0.0004117164,0.0001034515,0.00008400515,0.001241314,0.00000617493],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004372286,"about_ca_system_score_gemma":0.001018027,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004025244,"about_ca_topic_score_gemma":0.000001693603,"domain_scores_codex":[0.9957945,0.0001837657,0.0009785254,0.0004099565,0.002065754,0.0005674409],"domain_scores_gemma":[0.9960293,0.000226447,0.0008576029,0.0005265098,0.00144783,0.0009122858],"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":[0.002517457,0.0007130195,0.003181601,0.0003539923,0.0005195051,0.0005999526,0.0003975868,0.001717483,0.9871506,0.00000120338,0.00130445,0.001543138],"study_design_scores_gemma":[0.0105282,0.002182121,0.001423089,0.001228934,0.000608868,0.001464371,0.0005286467,0.002648087,0.9773583,0.00001447109,0.001707193,0.0003076792],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9931423,0.0009869306,0.002158019,0.000570667,0.0003213607,0.0003627318,0.00005554163,0.00003811613,0.002364348],"genre_scores_gemma":[0.9966745,0.0008284478,0.000530683,0.0004730667,0.00111977,0.000006319649,0.00007746974,0.00006877287,0.0002209452],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009792277,"threshold_uncertainty_score":0.9998893,"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."}}