{"id":"W4250961295","doi":"10.26434/chemrxiv.13087742","title":"Design, Synthesis and Biological Evaluation of Novel SARS-CoV-2 3CLpro Covalent Inhibitors","year":2020,"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":"McGill University","funders":"Canadian Institutes of Health Research; McGill University","keywords":"Covalent bond; Virology; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Coronavirus disease 2019 (COVID-19); Coronavirus; Viral replication; Enzyme; 2019-20 coronavirus outbreak; Chemistry; Protease; Virus; Outbreak; Biology; Biochemistry; Medicine","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0004394762,0.0007626914,0.0004304102,0.0002605799,0.0002540101,0.0004516919,0.0006442011,0.0003795126,0.002133681],"category_scores_gemma":[0.0003057265,0.0002504622,0.0004406498,0.0002763581,0.000220729,0.0003006642,0.0003114025,0.0006445923,0.0006628702],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004852303,"about_ca_system_score_gemma":0.0005005214,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007589112,"about_ca_topic_score_gemma":0.001772728,"domain_scores_codex":[0.9997849,0.00003918665,0.00002262928,0.00004408412,0.0000614208,0.00004787417],"domain_scores_gemma":[0.9999099,0.00001154435,0.00002176127,0.0000114208,0.0000224894,0.00002284096],"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":[0.0006681355,0.0008599327,0.0003655007,0.0008380928,0.0001153391,0.0005027904,0.0001654382,0.01746227,0.9405071,0.003383988,0.001887349,0.03324412],"study_design_scores_gemma":[0.0005710213,0.004331343,0.0006078042,0.00004487079,0.00008547874,0.0003039393,0.0000475122,0.008612904,0.9641876,0.0003341025,0.02083326,0.00004011014],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8916001,0.008700744,0.06946389,0.0006648187,0.0003291461,0.002561727,0.003384874,0.0006581168,0.02263652],"genre_scores_gemma":[0.9498201,0.007333622,0.03081226,0.0003302345,0.00004185005,0.0005788748,0.002182261,0.0000790058,0.008821698],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002133681,"threshold_uncertainty_score":0.007137835,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.2920972734558878,"score_gpt":0.3857621219752501,"score_spread":0.09366484851936224,"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."}}