{"id":"W2941342466","doi":"10.1016/j.jmgm.2019.04.010","title":"Structure-based screening and validation of potential dengue virus inhibitors through classical and QM/MM affinity estimation","year":2019,"lang":"en","type":"article","venue":"Journal of Molecular Graphics and Modelling","topic":"Mosquito-borne diseases and control","field":"Medicine","cited_by":5,"is_retracted":false,"has_abstract":false,"ca_institutions":"Women and Children’s Health Research Institute; University of Alberta","funders":"Canadian Institutes of Health Research; University of Alberta","keywords":"Dengue virus; Dengue fever; Docking (animal); Computational biology; Small molecule; Virology; Virus; Limiting; Chemistry; Biology; Computer science; Medicine; Biochemistry; Engineering","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":[0.0008971812,0.0007001691,0.0007118427,0.0002947387,0.0003574041,0.0004370204,0.001071295,0.0005169476,0.002020428],"category_scores_gemma":[0.001041279,0.0003044771,0.0005528732,0.0004578982,0.0002367424,0.00041347,0.000502325,0.0008373126,0.0004282536],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007049802,"about_ca_system_score_gemma":0.0007759302,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003364343,"about_ca_topic_score_gemma":0.004739758,"domain_scores_codex":[0.9996732,0.00006931742,0.00001878258,0.000047896,0.0001387175,0.00005194933],"domain_scores_gemma":[0.9997546,0.00008286958,0.00003055124,0.00002272483,0.00009467128,0.00001471121],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0009699453,0.0008611381,0.003492576,0.001311795,0.000204649,0.0002509481,0.0001677801,0.1980792,0.7066467,0.005312087,0.003570022,0.07913315],"study_design_scores_gemma":[0.0003032867,0.001775337,0.002711326,0.00003565259,0.0001551161,0.0001939415,0.0001052774,0.4820188,0.5065361,0.001082664,0.005001153,0.00008123043],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8944636,0.003675666,0.08971769,0.0005191326,0.0000742013,0.0003958173,0.002007193,0.0009696803,0.008176978],"genre_scores_gemma":[0.9500564,0.001817492,0.04393794,0.0001368556,0.00001021948,0.0001794921,0.001444959,0.00006747992,0.002349309],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003364343,"threshold_uncertainty_score":0.006758988,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0123225369730395,"score_gpt":0.248538090248368,"score_spread":0.2362155532753285,"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."}}