{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001033383,0.0002495238,0.000917317,0.0004019801,0.00004901019,0.00001209227,0.0001765337,0.0001715497,0.0006674703],"category_scores_gemma":[0.001037879,0.000193481,0.0004922855,0.0008204947,0.0002315658,0.0001046082,0.00002324894,0.0005887198,0.000006440331],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001863645,"about_ca_system_score_gemma":0.0004264459,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001663117,"about_ca_topic_score_gemma":1.633337e-7,"domain_scores_codex":[0.9965868,0.00004215547,0.001515016,0.0002009248,0.001344358,0.000310756],"domain_scores_gemma":[0.9970397,0.00008524268,0.001225015,0.0002706539,0.0008341375,0.0005452328],"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":[0.0008787644,0.0008768287,0.004717539,0.0004811517,0.0003174078,0.0008023151,0.0001146173,0.00001039266,0.9781847,0.00000549138,0.00778467,0.005826151],"study_design_scores_gemma":[0.01039985,0.001810204,0.006701571,0.004986331,0.001106785,0.002929937,0.0008223763,0.00007386899,0.9701797,0.0001076724,0.0006131415,0.0002685612],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9919029,0.00061022,0.0002854904,0.002415795,0.00005482381,0.0001431073,0.00001038197,0.00001627736,0.004561013],"genre_scores_gemma":[0.9963923,0.0001133154,0.00123106,0.0006387237,0.000786968,0.000001236659,0.0000172264,0.00001446015,0.0008046755],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009521082,"threshold_uncertainty_score":0.7889925,"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."}}