{"id":"W3126163513","doi":"10.1016/j.chemolab.2021.104266","title":"QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods","year":2021,"lang":"en","type":"article","venue":"Chemometrics and Intelligent Laboratory Systems","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":68,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Agence Universitaire de la Francophonie","keywords":"Quantitative structure–activity relationship; Chemistry; Density functional theory; Computational chemistry; Molecule; Test set; Molecular descriptor; Basis set; Quantum chemistry; Biological system; Stereochemistry; Computer science; Artificial intelligence; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.002626222,0.0003605716,0.0007790232,0.000982105,0.0001347662,0.0004639324,0.0004052603,0.0001498356,0.000002064134],"category_scores_gemma":[0.004343394,0.0003363935,0.00007141902,0.005981775,0.0001602531,0.0003691159,0.000581765,0.0003044996,0.000002732537],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002397339,"about_ca_system_score_gemma":0.0004062259,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001699176,"about_ca_topic_score_gemma":0.00000104934,"domain_scores_codex":[0.9953319,0.001374035,0.001126385,0.0008832902,0.0008864897,0.0003978286],"domain_scores_gemma":[0.996511,0.001758865,0.0003676337,0.0005533283,0.0004900888,0.0003191193],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002686055,0.01408753,0.06485663,0.006094319,0.001980093,0.001850957,0.01467603,0.00520766,0.5084838,0.2165925,0.001186409,0.1647155],"study_design_scores_gemma":[0.0009528472,0.0008282186,0.00255457,0.000346499,0.0001437099,0.0001989801,0.004899951,0.4735781,0.509599,0.005412113,0.0005599929,0.0009260718],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5789456,0.002426782,0.417652,0.00001972571,0.0004510723,0.0004386645,0.00002200916,0.00002983894,0.00001429259],"genre_scores_gemma":[0.9075674,0.00004933076,0.0921922,0.00005382117,0.00006739244,0.00002882652,0.00000673618,0.0000283995,0.000005910547],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4683704,"threshold_uncertainty_score":0.9999088,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06027142008570638,"score_gpt":0.3565055891610802,"score_spread":0.2962341690753738,"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."}}