{"id":"W2101657158","doi":"10.1016/j.bmc.2007.09.034","title":"Molecular docking identifies the binding of 3-chloropyridine moieties specifically to the S1 pocket of SARS-CoV Mpro","year":2007,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry","topic":"SARS-CoV-2 and COVID-19 Research","field":"Medicine","cited_by":38,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Canadian Institutes of Health Research; Killam Trusts; Natural Sciences and Engineering Research Council of Canada; Alberta Heritage Foundation for Medical Research; Fondation pour la Recherche Médicale; Canada Research Chairs; University of Alberta","keywords":"Chemistry; Docking (animal); Stereochemistry; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Structure–activity relationship; Binding site; Rational design; Coronavirus; Coronavirus disease 2019 (COVID-19); Computational biology; Combinatorial chemistry; Biochemistry; In vitro; Nanotechnology; Biology; Infectious disease (medical specialty)","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":[0.0001107643,0.0005315859,0.0004505983,0.0002204569,0.0003058046,0.0003925594,0.0003464039,0.000315393,0.003733868],"category_scores_gemma":[0.0001899931,0.0002405912,0.0002951506,0.000165795,0.0001979472,0.0001909624,0.0002324057,0.00036702,0.0005361052],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004982965,"about_ca_system_score_gemma":0.0004153043,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005314161,"about_ca_topic_score_gemma":0.00868264,"domain_scores_codex":[0.9998962,0.00001528359,0.000003122579,0.00001940218,0.00003013023,0.00003583503],"domain_scores_gemma":[0.9999608,0.000008631439,0.00001010557,0.00000310377,0.000003964032,0.00001343952],"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":[0.002354725,0.0002645393,0.002037811,0.0001182439,0.00004274817,0.0002894576,0.0000714099,0.01160515,0.9716593,0.0009431156,0.000932919,0.009680472],"study_design_scores_gemma":[0.000462198,0.001968399,0.009016052,0.00002510856,0.00007191037,0.0006240304,0.0001021248,0.06082956,0.9236612,0.0002118598,0.00297072,0.00005684425],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9945577,0.0003855399,0.001998442,0.0001019941,0.00001489403,0.00002902448,0.0001870472,0.0001409402,0.002584277],"genre_scores_gemma":[0.9963266,0.0002675314,0.001623633,0.00003334842,0.000002494968,0.00000747182,0.0003171559,0.00001250242,0.001409215],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005314161,"threshold_uncertainty_score":0.01249105,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04307717730806174,"score_gpt":0.3366531637307237,"score_spread":0.2935759864226619,"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."}}