{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002003925,0.0001076755,0.0002683093,0.0001256506,0.0000538002,0.00004331441,0.00002895623,0.00008462251,0.00000370406],"category_scores_gemma":[0.00002725936,0.00009030641,0.0001025342,0.00006614691,0.0000625297,0.0001245443,0.00001527057,0.0002068406,3.153625e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000005522207,"about_ca_system_score_gemma":0.00005089879,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002283212,"about_ca_topic_score_gemma":9.941895e-7,"domain_scores_codex":[0.9990996,0.00004093587,0.0003396887,0.0001308421,0.000289557,0.00009943932],"domain_scores_gemma":[0.9993081,0.00003415858,0.0002766927,0.00008416197,0.0001874122,0.0001094764],"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":[0.002216811,0.0003100955,0.01019401,0.0009042958,0.0006092943,0.0001669605,0.0007199903,0.56892,0.3839275,0.01508723,0.00002069558,0.01692314],"study_design_scores_gemma":[0.00327209,0.0004251729,0.001155758,0.000345142,0.0005874012,0.00007469108,0.00008758958,0.9581969,0.03186079,0.003829095,0.00003714305,0.0001282659],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6752733,0.0013959,0.3229752,0.0002001615,0.00004738598,0.00009578157,0.000005175263,0.000002327937,0.00000472549],"genre_scores_gemma":[0.9912334,0.0002639746,0.008294992,0.0001232686,0.00006321201,4.648021e-7,0.000007731844,0.00001198094,9.47835e-7],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3892769,"threshold_uncertainty_score":0.3682589,"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."}}