{"id":"W4283576277","doi":"10.1080/14756366.2022.2092729","title":"Structure-activity relationship studies for inhibitors for vancomycin-resistant <i>Enterococcus</i> and human carbonic anhydrases","year":2022,"lang":"en","type":"article","venue":"Journal of Enzyme Inhibition and Medicinal Chemistry","topic":"Enzyme function and inhibition","field":"Biochemistry, Genetics and Molecular Biology","cited_by":42,"is_retracted":false,"has_abstract":true,"ca_institutions":"Purdue Pharma (Canada)","funders":"National Institute of Allergy and Infectious Diseases; Ministero dell’Istruzione, dell’Università e della Ricerca","keywords":"Carbonic anhydrase; Acetazolamide; Enzyme; Enterococcus faecium; Enterococcus faecalis; Druggability; Microbiology; Chemistry; Homology modeling; Enterococcus; Carbonic anhydrase II; Vancomycin-Resistant Enterococci; Mechanism of action; Active site; Vancomycin; Biochemistry; Bacteria; Antibiotics; Biology; Staphylococcus aureus; Escherichia coli; In vitro; Gene; Genetics","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":[0.0002679841,0.0003124198,0.0004861885,0.0001768815,0.000125273,0.0002876483,0.0003873988,0.0002537719,0.001406011],"category_scores_gemma":[0.0003954104,0.000172708,0.0003908773,0.0002559976,0.0001373295,0.0002519308,0.0001338549,0.0005661605,0.0001976434],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005207073,"about_ca_system_score_gemma":0.000318005,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0024607,"about_ca_topic_score_gemma":0.003062705,"domain_scores_codex":[0.9998488,0.0000339139,0.00001154175,0.00002364925,0.00005002956,0.00003189114],"domain_scores_gemma":[0.9998604,0.00004629066,0.00003891876,0.000005378501,0.00003006876,0.00001884381],"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":[0.002568886,0.001033559,0.004892375,0.001050438,0.0003212985,0.0006105035,0.0002009485,0.08161037,0.8777061,0.002493897,0.001705997,0.02580563],"study_design_scores_gemma":[0.0006649466,0.01506375,0.01562922,0.00009532998,0.0004762392,0.001353641,0.00021051,0.138002,0.8072895,0.0005800577,0.02051543,0.0001193418],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9755133,0.01683855,0.00248002,0.0002720847,0.00003704548,0.00005308398,0.0006144369,0.00006117264,0.004130146],"genre_scores_gemma":[0.9906874,0.004777919,0.002302547,0.00007199139,0.000008714576,0.00002052042,0.0007414797,0.000008680345,0.001380753],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0024607,"threshold_uncertainty_score":0.004892766,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02374035966057245,"score_gpt":0.2989710084151617,"score_spread":0.2752306487545892,"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."}}