{"id":"W3128253086","doi":"10.1016/j.jksus.2021.101352","title":"Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2","year":2021,"lang":"en","type":"article","venue":"Journal of King Saud University - Science","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":52,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Agence Universitaire de la Francophonie","keywords":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Coronavirus disease 2019 (COVID-19); Docking (animal); 2019-20 coronavirus outbreak; Virology; Computational biology; Biology; Medicine; Infectious disease (medical specialty)","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003582358,0.0009404822,0.000820995,0.000486618,0.0004369327,0.0005706925,0.0008044737,0.0005741877,0.002836104],"category_scores_gemma":[0.0005811932,0.0004093366,0.0006376538,0.0004356134,0.000197426,0.0006123786,0.0004428741,0.0007589586,0.0005602447],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000531004,"about_ca_system_score_gemma":0.0007966729,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005002316,"about_ca_topic_score_gemma":0.005852315,"domain_scores_codex":[0.9998461,0.00004967191,0.000008138987,0.00002033857,0.00005237471,0.00002341551],"domain_scores_gemma":[0.9998721,0.00004990559,0.00001700148,0.00001132528,0.00003558421,0.00001398899],"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":[0.0002496745,0.000234446,0.002452,0.0002200628,0.0002185848,0.0001361698,0.00006013365,0.9489285,0.01312573,0.007254091,0.0008568856,0.02626376],"study_design_scores_gemma":[0.00004121643,0.0000761515,0.000295959,0.000007935365,0.00002097612,0.0000185227,0.00001511776,0.9955975,0.002191349,0.0007550457,0.0009711548,0.00000909735],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5140796,0.004520738,0.4550838,0.0009394415,0.000254855,0.0003204892,0.0007689386,0.002273012,0.02175918],"genre_scores_gemma":[0.8821103,0.002167511,0.1101537,0.0001479202,0.00002766681,0.0004225156,0.0006103455,0.0001866006,0.004173302],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005002316,"threshold_uncertainty_score":0.009946406,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01894040521049119,"score_gpt":0.3525013972977776,"score_spread":0.3335609920872864,"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."}}