{"id":"W4200413929","doi":"10.26434/chemrxiv-2021-zpp2j-v2","title":"Insight into the Binding Energetics of Targeted Reversible Covalent Inhibitors of the SARS-CoV-2 Main Protease","year":2021,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Covalent bond; Chemistry; Cysteine; Protease; Drug discovery; Combinatorial chemistry; Computational biology; Biochemistry; Enzyme; Biology; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003885324,0.0005276361,0.0005212717,0.0003634549,0.0005766574,0.0003876124,0.000741831,0.00057254,0.003855228],"category_scores_gemma":[0.0005647608,0.0003087349,0.0004135009,0.000301174,0.0004282911,0.0005607572,0.0003736346,0.0007877301,0.0003214623],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006270276,"about_ca_system_score_gemma":0.0007621254,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005337825,"about_ca_topic_score_gemma":0.00506646,"domain_scores_codex":[0.9998585,0.00003213287,0.000005595178,0.0000144921,0.00005508519,0.00003416327],"domain_scores_gemma":[0.9997949,0.0001210615,0.00002431485,0.00001812331,0.00002698178,0.00001471096],"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":[0.0001943451,0.0001584375,0.002395777,0.0002374324,0.00005572563,0.0003136949,0.00007262873,0.9233968,0.04436124,0.01927774,0.0008566157,0.008679606],"study_design_scores_gemma":[0.00002384037,0.0001110218,0.0007651858,0.000006718217,0.00001465128,0.00002700907,0.00002877854,0.9912294,0.005421655,0.002010181,0.0003474735,0.00001406858],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9439371,0.001487081,0.03688971,0.0005415797,0.0000550718,0.00004877393,0.0003997553,0.0003090682,0.01633194],"genre_scores_gemma":[0.9926347,0.0005291141,0.005552871,0.00009888306,0.000008229931,0.000037963,0.0002004221,0.00005424229,0.0008836251],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005337825,"threshold_uncertainty_score":0.01289701,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03409915353473704,"score_gpt":0.2905627775964272,"score_spread":0.2564636240616902,"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."}}