{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000340493,0.0001999551,0.0004142387,0.0002115523,0.00008959967,0.0002030195,0.0001857448,0.00009768466,0.0006013823],"category_scores_gemma":[0.0003616792,0.00006148867,0.000301687,0.0003572752,0.0001097616,0.0001556058,0.000107531,0.0002877506,0.00005403643],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002845822,"about_ca_system_score_gemma":0.0002811015,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00165457,"about_ca_topic_score_gemma":0.001895683,"domain_scores_codex":[0.999923,0.00002879632,0.000003681639,0.000009617434,0.00002275141,0.00001207214],"domain_scores_gemma":[0.9998522,0.00007815976,0.00003132802,0.000006079195,0.00002335698,0.00000887778],"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":[0.001948852,0.001084799,0.009951705,0.0005426961,0.0002777481,0.0002221655,0.00005687431,0.5071805,0.404518,0.004472958,0.001134057,0.06860977],"study_design_scores_gemma":[0.0001073434,0.003287323,0.006248734,0.000008326422,0.0001422197,0.0000628842,0.00005040663,0.8575987,0.1307336,0.0002640728,0.001477962,0.00001859493],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.990292,0.001344495,0.006955437,0.00008593931,0.00001697243,0.00003678831,0.0002470975,0.00003867037,0.0009825643],"genre_scores_gemma":[0.9968765,0.0004774504,0.002087394,0.00001559946,0.000005038775,0.00001178698,0.0001706669,0.000002889686,0.0003528619],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.00165457,"threshold_uncertainty_score":0.003289878,"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."}}