{"id":"W1970221679","doi":"10.1016/j.bmc.2011.01.016","title":"Kinetic and docking studies of phenol-based inhibitors of carbonic anhydrase isoforms I, II, IX and XII evidence a new binding mode within the enzyme active site","year":2011,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry","topic":"Enzyme function and inhibition","field":"Biochemistry, Genetics and Molecular Biology","cited_by":97,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Calgary","funders":"Türkiye Bilimsel ve Teknolojik Araştırma Kurumu","keywords":"Chemistry; Carbonic anhydrase; Docking (animal); Active site; Stereochemistry; Coumarin; Isozyme; Enzyme; Binding site; Prodrug; Carbonic anhydrase II; Biochemistry; Organic chemistry","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":[0.0002249083,0.0001871759,0.0002338609,0.00003127571,0.00009829988,0.000004759066,0.0001014245,0.0001359518,0.00003149867],"category_scores_gemma":[0.0003827329,0.000132399,0.00004713982,0.0001385015,0.0003973004,0.00001200217,0.0001316462,0.0001452849,3.018182e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002555893,"about_ca_system_score_gemma":0.0001578171,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001584146,"about_ca_topic_score_gemma":0.0000275877,"domain_scores_codex":[0.9989889,0.0000256324,0.000324678,0.0003042959,0.0001912513,0.0001651983],"domain_scores_gemma":[0.9992214,0.000040802,0.0002878719,0.0002426999,0.0001066867,0.0001004727],"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":[0.0001982113,0.00003276526,0.001242948,0.0001805949,0.00006341637,0.000001737041,0.001622924,0.000004192313,0.9961278,0.000005672473,0.0002610638,0.000258688],"study_design_scores_gemma":[0.0006746334,0.0003914108,0.000462677,0.0005175549,0.0001068649,0.00002757999,0.002104234,0.0000961978,0.9953899,0.0000377027,0.00005254212,0.0001386805],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9925962,0.00681266,0.00008907921,0.0001522096,0.00007816139,0.000123187,0.00001006801,0.000009839316,0.0001285649],"genre_scores_gemma":[0.999001,0.0004441537,0.0001109284,0.000103754,0.0001779169,0.000005795959,0.00001588512,0.00001548637,0.0001250313],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006404818,"threshold_uncertainty_score":0.5399075,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03544477148567077,"score_gpt":0.2689398148422286,"score_spread":0.2334950433565579,"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."}}