{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008881303,0.00006697635,0.0001229835,0.00007206599,0.00007116379,0.00008662068,0.00037013,0.00003717216,5.648192e-7],"category_scores_gemma":[0.0002919266,0.00003795758,0.00009440821,0.0002044434,0.00003187874,0.000910712,0.0002264849,0.0002337329,6.278234e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002816584,"about_ca_system_score_gemma":0.0001083325,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005994983,"about_ca_topic_score_gemma":2.355893e-7,"domain_scores_codex":[0.9989657,0.0000589166,0.000575065,0.00004743442,0.0002655499,0.00008727479],"domain_scores_gemma":[0.999045,0.0001920215,0.0003251103,0.0001318268,0.0002846353,0.00002147715],"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":[0.00009832474,0.0001146041,0.00003645034,0.0002707712,0.0001328304,0.000002208883,0.01565767,0.5613378,0.2208193,0.07603198,0.002161916,0.1233362],"study_design_scores_gemma":[0.0002175556,0.000006579714,0.000005103106,0.00006863424,0.000008449891,0.00001640367,0.00009198492,0.9238799,0.0690143,0.005879608,0.0007729745,0.00003857037],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.445049,0.0002125803,0.5501769,0.003837855,0.0001221856,0.00004322188,7.83996e-7,0.000004977735,0.0005524455],"genre_scores_gemma":[0.9838881,0.00004332578,0.01487496,0.001154654,0.00003405342,8.658413e-7,5.036156e-7,0.000001398902,0.000002059743],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5388391,"threshold_uncertainty_score":0.1547865,"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."}}