{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000362127,0.0001595173,0.0002461851,0.00005863455,0.0004036333,0.00001756177,0.00004392303,0.00008492955,0.0000193583],"category_scores_gemma":[0.0002825519,0.0001467646,0.0001126796,0.00006062542,0.000129988,0.00001805003,0.00005811475,0.0002163059,2.214088e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006541455,"about_ca_system_score_gemma":0.00007371988,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002846345,"about_ca_topic_score_gemma":0.000009817216,"domain_scores_codex":[0.9989848,0.00004472719,0.0003851166,0.0002252864,0.0001996798,0.0001604641],"domain_scores_gemma":[0.9990823,0.00008452404,0.0003974198,0.0000979524,0.0002185356,0.000119329],"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":[0.0006993702,0.00006328009,0.0005049622,0.0002214221,0.00005804147,0.000003483042,0.00008347267,0.00002282098,0.9804469,0.00007743629,0.01768262,0.0001362171],"study_design_scores_gemma":[0.003706646,0.001948454,0.0005517096,0.0001371951,0.0001347938,0.0003129242,0.001705,0.00001533226,0.9546617,0.0008419808,0.03577106,0.000213176],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9951356,0.002978068,0.000572576,0.0006189927,0.0002555627,0.0002258498,0.0001239488,0.000006919046,0.00008245413],"genre_scores_gemma":[0.9980816,0.00009820539,0.0001804135,0.0003657014,0.0007755532,0.00004426029,0.0001135831,0.0000175316,0.0003231625],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02578515,"threshold_uncertainty_score":0.5984887,"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."}}