{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001657315,0.0004569177,0.0004738945,0.0001451448,0.0001624564,0.0003626928,0.0004732084,0.0002196945,0.002019961],"category_scores_gemma":[0.0003429503,0.0001577133,0.0002700862,0.0002510604,0.0001954966,0.0002493081,0.0001366994,0.000505976,0.000395267],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004871958,"about_ca_system_score_gemma":0.0003832114,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004156502,"about_ca_topic_score_gemma":0.00525832,"domain_scores_codex":[0.9999052,0.00001363557,0.000003379182,0.00001508364,0.00003395218,0.00002870502],"domain_scores_gemma":[0.9998823,0.00004703726,0.00002628468,0.000006261254,0.00001685289,0.0000212411],"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":[0.003806263,0.001185218,0.006264644,0.0006761406,0.0003445125,0.0005408385,0.0001661146,0.0950015,0.8219632,0.005245674,0.002720483,0.0620854],"study_design_scores_gemma":[0.000364741,0.003411793,0.005304025,0.00003638913,0.0002178533,0.0005542814,0.00008315316,0.2171299,0.7671534,0.0007189875,0.004938674,0.00008680535],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9794441,0.002196512,0.01339563,0.0001377851,0.0000338019,0.00004294949,0.0004165883,0.0001454813,0.004187138],"genre_scores_gemma":[0.9927053,0.001015705,0.003884419,0.00002362924,0.000002861223,0.00001181657,0.0004543316,0.00001546705,0.001886424],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004156502,"threshold_uncertainty_score":0.008264601,"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."}}