{"id":"W3109013015","doi":"10.1021/acs.jcim.0c00742","title":"Application of Molecular Dynamics Simulations to the Design of Nucleotide Inhibitors Binding to Norovirus Polymerase","year":2020,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Viral gastroenteritis research and epidemiology","field":"Medicine","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"National Institute of Allergy and Infectious Diseases; Canadian Institutes of Health Research; Alberta Innovates; Canada Excellence Research Chairs, Government of Canada","keywords":"Norovirus; Nucleotide; Polymerase; RNA polymerase; RNA-dependent RNA polymerase; Molecular dynamics; Virology; Virtual screening; Chemistry; RNA; Computational biology; Biology; Genetics; DNA; Virus; Gene; Computational chemistry","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":[0.0004969635,0.0008957509,0.0009900159,0.0005417657,0.000656896,0.0006200753,0.0008833181,0.0008274383,0.001214316],"category_scores_gemma":[0.001716173,0.0005676004,0.000494059,0.0003893473,0.0004989714,0.0003812777,0.0004339224,0.0008172779,0.0001237429],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001121125,"about_ca_system_score_gemma":0.001928833,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007077347,"about_ca_topic_score_gemma":0.006854845,"domain_scores_codex":[0.9998571,0.00005553288,0.000005724327,0.00001789224,0.00003315555,0.00003067767],"domain_scores_gemma":[0.9992906,0.0004591557,0.00005032526,0.00002536583,0.0001025877,0.00007203208],"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":[0.0001138099,0.00007644988,0.0009590542,0.00004751696,0.00004079365,0.00006312678,0.00002605548,0.9927964,0.001969151,0.001654716,0.0001545691,0.002098409],"study_design_scores_gemma":[0.00003886693,0.00003904678,0.0001119551,0.000003598189,0.000007416878,0.00000355747,0.0000108203,0.9987821,0.0004582955,0.0003668459,0.0001740757,0.000003453244],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9551021,0.0006914355,0.03322482,0.0005702437,0.00009244954,0.0002087496,0.0003200645,0.0002746364,0.009515472],"genre_scores_gemma":[0.9713492,0.0003778759,0.02671183,0.0001118818,0.00001547259,0.0003264208,0.0002789077,0.00005615939,0.0007720713],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007077347,"threshold_uncertainty_score":0.0140723,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03420701342301029,"score_gpt":0.3114010459648567,"score_spread":0.2771940325418464,"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."}}