{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.000785423,0.0005575978,0.001115629,0.0002105199,0.00009091548,0.00004594875,0.0004104964,0.0005407888,0.000007808671],"category_scores_gemma":[0.00425854,0.0004665875,0.0004876747,0.0004716143,0.0005140908,0.0001786644,0.0001856999,0.0005324142,0.00003676062],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002121936,"about_ca_system_score_gemma":0.001137997,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001185061,"about_ca_topic_score_gemma":7.548654e-7,"domain_scores_codex":[0.9967312,0.0002241268,0.0008528968,0.0008851829,0.000435772,0.0008708554],"domain_scores_gemma":[0.9964575,0.001176264,0.0004371029,0.0007183479,0.000377862,0.0008329761],"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":[0.0003508799,0.001202456,0.001420297,0.0001460937,0.0002297628,0.00003701466,0.0001849264,0.00004890049,0.984709,0.0007375909,0.01075723,0.0001758248],"study_design_scores_gemma":[0.007040936,0.0006341826,0.00003179712,0.0002943946,0.0008715225,0.00003352295,0.0009652356,0.009057671,0.9768052,0.001463413,0.002651014,0.0001511849],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.969433,0.001446012,0.02639251,0.0002619363,0.0004803796,0.001481483,0.00009219116,0.000118375,0.0002941029],"genre_scores_gemma":[0.9917128,0.00002986015,0.006184329,0.000852232,0.0004874144,0.00008894231,0.000136242,0.00008045462,0.0004276886],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02227983,"threshold_uncertainty_score":0.9997786,"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."}}