{"id":"W2004672437","doi":"10.1016/j.ab.2004.10.003","title":"Molecular modeling and chemical modification for finding peptide inhibitor against severe acute respiratory syndrome coronavirus main proteinase","year":2004,"lang":"en","type":"article","venue":"Analytical Biochemistry","topic":"SARS-CoV-2 and COVID-19 Research","field":"Medicine","cited_by":73,"is_retracted":false,"has_abstract":false,"ca_institutions":"Concordia University; Université du Québec à Montréal; McGill University; Montreal General Hospital","funders":"National Natural Science Foundation of China; National Science Foundation","keywords":"Chemistry; Imidazole; Histidine; Peptide; Coronavirus; Stereochemistry; Enzyme; Peptide bond; Active site; Biochemistry; Medicine; Coronavirus disease 2019 (COVID-19); Infectious disease (medical specialty); Internal medicine","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":[0.0001141788,0.000294411,0.0002152956,0.00009006027,0.0001728906,0.0001928173,0.0003277327,0.0001700682,0.0007514575],"category_scores_gemma":[0.00009999026,0.0001571048,0.0002747806,0.0001124367,0.0001002422,0.0001957787,0.00007004102,0.0003561063,0.0001654846],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002871244,"about_ca_system_score_gemma":0.0002245456,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008718088,"about_ca_topic_score_gemma":0.0008210935,"domain_scores_codex":[0.9999439,0.00001154869,0.000002811298,0.00001024428,0.00002189958,0.000009595509],"domain_scores_gemma":[0.99998,0.000004654062,0.000005963392,0.000002033289,0.000004545783,0.000002860637],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003638807,0.0001676556,0.0005537034,0.0001218108,0.00003407933,0.0001670421,0.00003247072,0.03133627,0.9555644,0.00161251,0.0002684934,0.009777784],"study_design_scores_gemma":[0.00009576468,0.0006710322,0.0006421157,0.000005194363,0.00005601332,0.0001843395,0.0000237741,0.127412,0.8661526,0.0003175217,0.004427759,0.00001193505],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.935698,0.001440329,0.05786164,0.0003003402,0.00004375042,0.0001417024,0.0002124104,0.0002558242,0.004046033],"genre_scores_gemma":[0.9654916,0.001429781,0.03051142,0.00005047476,0.000008559226,0.00009261957,0.0002792527,0.00002215784,0.00211416],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0008718088,"threshold_uncertainty_score":0.002513885,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0510121758825368,"score_gpt":0.3534191040876248,"score_spread":0.302406928205088,"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."}}