{"id":"W1922050206","doi":"10.1111/cbdd.12621","title":"Discovery of Novel Peptidomimetics as Irreversible <scp>CHIKV</scp> Ns<scp>P</scp>2 Protease Inhibitors Using Quantum Mechanical‐Based Ligand Descriptors","year":2015,"lang":"en","type":"article","venue":"Chemical Biology & Drug Design","topic":"Mosquito-borne diseases and control","field":"Medicine","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"Alberta Biodiversity Monitoring Institute; University of Alberta","funders":"","keywords":"Peptidomimetic; Lipinski's rule of five; Chemistry; Chikungunya; Protease; Docking (animal); Stereochemistry; Alphavirus; Combinatorial chemistry; Virology; Virus; Biochemistry; Enzyme; Biology; Medicine","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0001064382,0.0003083475,0.0003223474,0.0001289285,0.00008594868,0.0002725857,0.0003184428,0.0001903984,0.001171982],"category_scores_gemma":[0.0001319623,0.0001070891,0.0002806366,0.0001434757,0.0001212189,0.0002713103,0.0002325289,0.0003253843,0.0002197523],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002807811,"about_ca_system_score_gemma":0.0002149845,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004824832,"about_ca_topic_score_gemma":0.0007635728,"domain_scores_codex":[0.9999541,0.00000835521,0.000003179805,0.000007159496,0.00001906643,0.000008085815],"domain_scores_gemma":[0.9999764,0.000004402782,0.000008527769,0.000001539514,0.000003944089,0.000005150616],"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":[0.0006181261,0.0003211356,0.0009722958,0.0007373609,0.0000973624,0.0004072468,0.00004442493,0.07968608,0.8303329,0.008018649,0.0009763177,0.07778811],"study_design_scores_gemma":[0.000766066,0.006300469,0.004277258,0.00007139696,0.0001989889,0.000763648,0.00008307427,0.3833331,0.5759488,0.003077468,0.02507091,0.0001087885],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.911606,0.006208009,0.07051993,0.0002500842,0.000105657,0.000400365,0.0006631495,0.0003817612,0.009865151],"genre_scores_gemma":[0.9666569,0.002371171,0.02777377,0.0001307471,0.00001739278,0.0001709561,0.000504454,0.00001894013,0.002355764],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001171982,"threshold_uncertainty_score":0.003920674,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04745696050336717,"score_gpt":0.2827759009579924,"score_spread":0.2353189404546252,"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."}}