{"id":"W3023492603","doi":"10.1016/j.bioorg.2020.103873","title":"Bioisosteric investigation of ebselen: Synthesis and in vitro characterization of 1,2-benzisothiazol-3(2H)-one derivatives as potent New Delhi metallo-β-lactamase inhibitors","year":2020,"lang":"en","type":"article","venue":"Bioorganic Chemistry","topic":"Antibiotic Resistance in Bacteria","field":"Biochemistry, Genetics and Molecular Biology","cited_by":30,"is_retracted":false,"has_abstract":false,"ca_institutions":"McGill University","funders":"Hong Kong Polytechnic University; Research Grants Council, University Grants Committee; School for Advanced Research","keywords":"Meropenem; Chemistry; Ebselen; Cytotoxicity; Bioisostere; Moiety; IC50; In vitro; Pharmacology; Efflux; Stereochemistry; Combinatorial chemistry; Biochemistry; Enzyme; Antibiotics; Chemical synthesis; Antibiotic resistance; Biology","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009083101,0.0002101463,0.0003333011,0.00003006677,0.00002153863,0.00001563438,0.0001715121,0.0002266734,0.00005348089],"category_scores_gemma":[0.0003535732,0.0002256846,0.00006235141,0.0002508096,0.0001752728,0.00001570663,0.000136751,0.00008132515,0.000002098923],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002095238,"about_ca_system_score_gemma":0.0001782111,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000162592,"about_ca_topic_score_gemma":7.377731e-7,"domain_scores_codex":[0.9987223,0.00004311899,0.0005023752,0.0004052233,0.0001570387,0.0001699016],"domain_scores_gemma":[0.9991606,0.00002055732,0.0003760764,0.0002450054,0.00007171911,0.000126068],"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":[0.0002955603,0.00003985213,0.006000018,0.000330967,0.00005609861,0.00000128521,0.0001649186,4.535355e-7,0.9926239,0.000002112545,0.0000284905,0.0004563141],"study_design_scores_gemma":[0.0003865225,0.00005449024,0.02683803,0.00008921925,0.00003839135,0.000004935703,0.000148692,0.00002382305,0.9721251,0.00001726756,0.00007661983,0.0001969375],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9986852,0.0002709317,0.0002313352,0.0005229012,0.00002467286,0.0001636939,0.00004140562,0.00001216127,0.00004767282],"genre_scores_gemma":[0.9984701,0.0002761889,0.0007135725,0.0001201844,0.0001288439,0.000003732926,0.0002015776,0.00003212822,0.00005370866],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02083801,"threshold_uncertainty_score":0.9203149,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01309431498116447,"score_gpt":0.2035362946502889,"score_spread":0.1904419796691244,"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."}}