{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001392215,0.0002719546,0.0004986214,0.0001101804,0.000128608,0.0000248298,0.0007214658,0.0001779106,0.0001052642],"category_scores_gemma":[0.001141292,0.0001615414,0.0001918923,0.0008423502,0.0005451563,0.00004013217,0.0002555111,0.0005561648,0.00004538629],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001341815,"about_ca_system_score_gemma":0.0003011196,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001303318,"about_ca_topic_score_gemma":0.00001173264,"domain_scores_codex":[0.9969195,0.00003584965,0.0007171448,0.0003967049,0.001388886,0.0005419793],"domain_scores_gemma":[0.9981589,0.0002955763,0.0002323744,0.000872081,0.0003673228,0.00007369943],"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":[0.0004041115,0.00009335181,0.00223449,0.0004371312,0.0001340051,0.0001213039,0.0008357759,2.392352e-7,0.9927403,0.00003729054,0.001966708,0.0009952346],"study_design_scores_gemma":[0.0007020307,0.0001437091,0.001178733,0.0003692063,0.0001338731,0.0001517401,0.003165695,0.0000156728,0.9793432,0.00005098386,0.01459884,0.000146367],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9917145,0.001691086,0.0003361412,0.002581329,0.0001806744,0.0003898955,0.00001150796,0.00004115659,0.003053745],"genre_scores_gemma":[0.9938188,0.00002109755,0.00004887718,0.005419033,0.0005651687,0.00001003998,0.000006777134,0.00004254318,0.00006767931],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01339721,"threshold_uncertainty_score":0.6587467,"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."}}