{"id":"W4310525629","doi":"10.1111/cbdd.14187","title":"Combining computational and experimental evidence on the activity of antimalarial drugs on <scp>papain‐like</scp> protease of <scp>SARS‐CoV</scp>‐2: A repurposing study","year":2022,"lang":"en","type":"article","venue":"Chemical Biology & Drug Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Medical Research Council Canada; Fundo para o Desenvolvimento das Ciências e da Tecnologia","keywords":"Amodiaquine; Drug repositioning; In silico; Docking (animal); Papain; Middle East respiratory syndrome coronavirus; Coronavirus; Protease; Drug discovery; Chemistry; Virtual screening; Repurposing; Computational biology; Biology; Pharmacology; Chloroquine; Drug; Biochemistry; Coronavirus disease 2019 (COVID-19); Enzyme; Malaria; Medicine; Infectious disease (medical specialty)","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006272595,0.0007452495,0.001251906,0.001022759,0.0005344213,0.0009250027,0.001155856,0.001098976,0.004295419],"category_scores_gemma":[0.00219751,0.000400479,0.001064691,0.001033399,0.0004572096,0.0006600196,0.0004647906,0.000681884,0.0003414796],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007545445,"about_ca_system_score_gemma":0.001713486,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009855183,"about_ca_topic_score_gemma":0.009967055,"domain_scores_codex":[0.9998332,0.00005319384,0.00001435065,0.00002092598,0.00004752471,0.00003076269],"domain_scores_gemma":[0.9987078,0.0009471055,0.00008634015,0.00006579202,0.0001418654,0.00005107577],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001681661,0.000123982,0.002593522,0.0002441358,0.0001057501,0.0001009356,0.00001292755,0.9888902,0.0006031589,0.002265078,0.0005700566,0.004322113],"study_design_scores_gemma":[0.00006136292,0.0001289701,0.000650666,0.00002430829,0.00006785212,0.00002628965,0.00002149389,0.9960956,0.0006766795,0.001574667,0.0006632665,0.000008804946],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9326758,0.003343155,0.0262314,0.001720482,0.0001541052,0.0001399554,0.004127807,0.0005107023,0.03109651],"genre_scores_gemma":[0.983866,0.001219979,0.01167502,0.0001968983,0.00003923668,0.0001563359,0.001902909,0.00004618416,0.0008973203],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009855183,"threshold_uncertainty_score":0.01959562,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06066467485566315,"score_gpt":0.3291275215055517,"score_spread":0.2684628466498886,"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."}}