{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002327714,0.000425224,0.0002770133,0.0004261562,0.0001469061,0.0002559183,0.0003189709,0.0003455435,0.001590692],"category_scores_gemma":[0.0002816393,0.0001522434,0.0002331361,0.0002843357,0.0002034436,0.0002709109,0.000182231,0.0003435397,0.0005016118],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002518741,"about_ca_system_score_gemma":0.0002306624,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006354277,"about_ca_topic_score_gemma":0.0009904546,"domain_scores_codex":[0.9998695,0.00004200566,0.00001427201,0.00001795278,0.00002994169,0.00002631677],"domain_scores_gemma":[0.9998779,0.00002985725,0.00002591588,0.00001335903,0.00002548012,0.00002747025],"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":[0.0001342687,0.00004963421,0.00006188658,0.00006105799,0.00001048826,0.00008350678,0.00002647209,0.0003263796,0.9966748,0.0001206174,0.0000232295,0.002427689],"study_design_scores_gemma":[0.00001359378,0.000494467,0.000360195,0.000004092758,0.00001701727,0.00009135469,0.000009149423,0.0001476296,0.9975221,0.00002478394,0.001312183,0.00000352301],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9747625,0.01398644,0.005344062,0.0001401837,0.00004851355,0.00008007867,0.0004468824,0.00007022315,0.005121246],"genre_scores_gemma":[0.9881536,0.005484228,0.002075023,0.00005536065,0.00001561154,0.0000260366,0.0006283125,0.00001691639,0.003544912],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001590692,"threshold_uncertainty_score":0.005321443,"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."}}