{"id":"W4411493044","doi":"10.1021/acs.jcim.5c00535","title":"CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13","year":2025,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium; Princess Margaret Cancer Centre; University of Toronto; University Health Network; Discovery Centre; Ontario Institute for Cancer Research","funders":"Structural Genomics Consortium; Engineering and Physical Sciences Research Council; National Institutes of Health; National Institute of Allergy and Infectious Diseases; Irish Centre for High-End Computing; Ministry of Science and ICT, South Korea; Univerza v Mariboru; Javna Agencija za Raziskovalno Dejavnost RS; Medical Research Council; National Research Foundation of Korea; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; National Institute of General Medical Sciences; Ontario Genomics Institute; Monash University; European Commission; Genentech; Kungliga Tekniska Högskolan; University of Oxford; Innovative Medicines Initiative; Newcastle University; Boehringer Ingelheim; National Research Foundation; European Federation of Pharmaceutical Industries and Associations; Fundação de Amparo à Pesquisa do Estado do Rio Grande do Sul; Ontario Genomics; University of Edinburgh; Genome Canada; Diamond Light Source; McGill University; Innovation, Science and Economic Development Canada; Vanderbilt University; Korea Institute of Science and Technology; Merck KGaA; Research England; Pfizer; Northwestern University; Bayer; University of Pittsburgh; UK Research and Innovation; Bristol-Myers Squibb; Irish Research Council","keywords":"Helicase; Computational biology; Drug discovery; Virtual screening; Docking (animal); Computer science; Chemistry; Surface plasmon resonance; Cache; RNA; Biology; Biochemistry; Nanotechnology; Nanoparticle; Materials science; Medicine","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":[0.005172281,0.001821963,0.001772649,0.0005918347,0.0009917213,0.001596181,0.002093544,0.00229971,0.00304474],"category_scores_gemma":[0.00550183,0.0005353392,0.001466806,0.0006930075,0.0008530221,0.001271766,0.001745002,0.002659163,0.0007475637],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001460512,"about_ca_system_score_gemma":0.003838264,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007671201,"about_ca_topic_score_gemma":0.01829173,"domain_scores_codex":[0.9982464,0.0005989426,0.00006981481,0.000312446,0.0005218683,0.0002505007],"domain_scores_gemma":[0.99659,0.001645039,0.0001026689,0.000255471,0.0009105881,0.0004962088],"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":[0.007840317,0.007970467,0.0219662,0.002197179,0.001165272,0.001463512,0.000539848,0.6106331,0.08755685,0.007618568,0.1079334,0.1431153],"study_design_scores_gemma":[0.003483887,0.01666329,0.005940979,0.0001091039,0.0004612681,0.0007047228,0.0006920724,0.8239793,0.1070572,0.003763737,0.03688823,0.0002561935],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9629897,0.00216337,0.01310032,0.002599207,0.0004966047,0.0005553187,0.005510821,0.002395279,0.0101894],"genre_scores_gemma":[0.9073987,0.001272204,0.0625791,0.001456196,0.0001586611,0.0008485843,0.01839406,0.0004719733,0.00742046],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007671201,"threshold_uncertainty_score":0.02735394,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03755371107263517,"score_gpt":0.3179673357020993,"score_spread":0.2804136246294641,"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."}}