{"id":"W2003757380","doi":"10.1021/jm901013a","title":"Constrained Peptidomimetics Reveal Detailed Geometric Requirements of Covalent Prolyl Oligopeptidase Inhibitors","year":2009,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Peptidase Inhibition and Analysis","field":"Medicine","cited_by":48,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research; Fonds Québécois de la Recherche sur la Nature et les Technologies","keywords":"Oligopeptidase; Chemistry; Peptidomimetic; Docking (animal); Active site; Biochemistry; Small molecule; Enzyme; Serine; Structure–activity relationship; Stereochemistry; Enzyme inhibitor; Dipeptidyl peptidase-4; Serine protease; Dipeptidyl peptidase; Peptide; Protease; In vitro; Biology","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":[0.0001633531,0.0005527409,0.000646146,0.0001510173,0.0002308294,0.0005949725,0.0003223981,0.0003239831,0.001823624],"category_scores_gemma":[0.0004845188,0.0003231203,0.0002253487,0.0001625244,0.0002361829,0.0003535304,0.0002509029,0.0004014841,0.000260274],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004489616,"about_ca_system_score_gemma":0.0004872337,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001760565,"about_ca_topic_score_gemma":0.003068403,"domain_scores_codex":[0.9998784,0.00001818038,0.000008222731,0.00001937273,0.00004616545,0.00002962311],"domain_scores_gemma":[0.9998716,0.00004604923,0.00004032063,0.000008537623,0.00001441111,0.00001908448],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0007752898,0.0001944876,0.00265469,0.000335266,0.00007168152,0.0007525837,0.00006883184,0.5311407,0.4408626,0.00701971,0.0004485461,0.01567557],"study_design_scores_gemma":[0.0003157667,0.001851709,0.002955578,0.00002918948,0.0001290535,0.0004886558,0.0001372208,0.7571493,0.2294422,0.00346287,0.003948878,0.00008966621],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9751149,0.0005808891,0.01876849,0.00007578147,0.00001362862,0.00006464493,0.0002182601,0.00015697,0.0050065],"genre_scores_gemma":[0.9908756,0.0003064086,0.008072649,0.00003906985,0.000002823401,0.00003786296,0.0001834848,0.00003202594,0.0004501044],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001823624,"threshold_uncertainty_score":0.006100655,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01824231323900568,"score_gpt":0.2907389163940174,"score_spread":0.2724966031550117,"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."}}