{"id":"W4205473916","doi":"10.26434/chemrxiv.13087742.v2","title":"Design, Synthesis and Biological Evaluation of Novel SARS-CoV-2 3CLpro Covalent Inhibitors","year":2021,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Click Chemistry and Applications","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Canadian Institutes of Health Research; McGill University","keywords":"Covalent bond; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Coronavirus disease 2019 (COVID-19); Virology; Coronavirus; Viral replication; 2019-20 coronavirus outbreak; Drug development; Pandemic; Function (biology); Chemistry; Biology; Outbreak; Virus; Pharmacology; Medicine; Drug; Genetics","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0006478615,0.000320476,0.0004706433,0.00002966536,0.00006874651,0.00005050586,0.0002858102,0.0006688362,0.0003036379],"category_scores_gemma":[0.0007842886,0.0003167293,0.0001735862,0.0001071286,0.0002071642,0.0000282983,0.0004996237,0.0004368093,0.000002947466],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001201237,"about_ca_system_score_gemma":0.0002376612,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001762409,"about_ca_topic_score_gemma":9.36889e-7,"domain_scores_codex":[0.9981048,0.00003798698,0.0005130915,0.0007553383,0.0003855611,0.0002032933],"domain_scores_gemma":[0.9981123,0.0003542019,0.0003759516,0.0007460474,0.0003512039,0.00006031892],"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":[0.00001431881,0.0003539621,0.0002440713,0.0005391774,0.0001008987,0.000001080887,0.0001035765,0.00009496557,0.9961119,0.00002180196,0.0002212379,0.002193058],"study_design_scores_gemma":[0.0003445722,0.000003348531,0.00009677124,0.000373352,0.0002625175,0.000009767446,0.0001376359,0.002266077,0.9955947,0.0003988476,0.0002031237,0.0003092255],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9948446,0.0008488162,0.001387468,0.0001887559,0.00005548856,0.0002401913,0.00002731203,0.0000652786,0.002342097],"genre_scores_gemma":[0.99616,0.0002269909,0.002538593,0.00002351955,0.000186046,0.0006198291,0.0001796679,0.00002626858,0.00003909795],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002302999,"threshold_uncertainty_score":0.9999285,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1922726830562625,"score_gpt":0.3468705303344797,"score_spread":0.1545978472782171,"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."}}