{"id":"W4286250246","doi":"10.1016/j.jksus.2022.102226","title":"Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations","year":2022,"lang":"en","type":"article","venue":"Journal of King Saud University - Science","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":49,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Agence Universitaire de la Francophonie","keywords":"ADME; In silico; Pharmacology; Docking (animal); Drug; Context (archaeology); Coronavirus; Computational biology; Chemistry; Drug discovery; Lipinski's rule of five; Medicine; Biology; Coronavirus disease 2019 (COVID-19); Biochemistry; Infectious disease (medical specialty); Disease; Gene; Internal medicine","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":[0.001177551,0.001598801,0.002129179,0.0007412604,0.0005111502,0.0009092374,0.001255649,0.000738049,0.002663636],"category_scores_gemma":[0.001190979,0.0003880352,0.00134146,0.001070238,0.0002989424,0.0007088904,0.0007497608,0.001176798,0.0003180532],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007522305,"about_ca_system_score_gemma":0.000842717,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004936385,"about_ca_topic_score_gemma":0.00620074,"domain_scores_codex":[0.999637,0.0001395141,0.00001913281,0.00004875694,0.0001002833,0.00005517645],"domain_scores_gemma":[0.9996984,0.0001294278,0.00004559282,0.00002155855,0.00006684603,0.00003811032],"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":[0.001147022,0.0009466828,0.003863211,0.0009281634,0.000660985,0.0004032104,0.00008601615,0.9348978,0.01602939,0.005535051,0.003811949,0.03169047],"study_design_scores_gemma":[0.0002319132,0.001079814,0.0007457903,0.00004738531,0.0002375707,0.00008907585,0.00005806019,0.9855306,0.008561608,0.0008926672,0.002479761,0.00004576805],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9183847,0.01379086,0.04593468,0.00131223,0.0002172868,0.0003757422,0.002257167,0.001103828,0.01662347],"genre_scores_gemma":[0.9511974,0.007811415,0.03497649,0.0002646272,0.00005119329,0.0003253839,0.002011215,0.0001251118,0.003237046],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004936385,"threshold_uncertainty_score":0.009815335,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01752808880408541,"score_gpt":0.273395647399573,"score_spread":0.2558675585954876,"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."}}