{"id":"W4393097547","doi":"10.21203/rs.3.rs-4127121/v1","title":"Exploring the Structural Diversity of Novel 3-Substituted Coumarins as Potent Inhibitors of Tumor-Associated Carbonic Anhydrases: Expanding the Pharmacological Space for Anticancer Drug Discovery","year":2024,"lang":"en","type":"preprint","venue":"Research Square","topic":"Enzyme function and inhibition","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Saint Mary's University; Mount Saint Vincent University","funders":"","keywords":"Chemical space; Drug; Drug discovery; Diversity (politics); Computational biology; Chemistry; Pharmacology; Biology; Combinatorial chemistry; Biochemistry; Political science","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":[0.00007883141,0.0002781662,0.0002089213,0.0002703219,0.0001327573,0.0002283453,0.0001794727,0.0001459026,0.001462456],"category_scores_gemma":[0.0001370757,0.00009223211,0.0003234368,0.0002517116,0.0001258429,0.0002449567,0.0001499645,0.0002936205,0.0002425462],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001856598,"about_ca_system_score_gemma":0.0002053336,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005334548,"about_ca_topic_score_gemma":0.001197024,"domain_scores_codex":[0.999969,0.000005572354,0.000002129535,0.000007902966,0.000008624146,0.000006758733],"domain_scores_gemma":[0.9999493,0.00001167024,0.00001643908,0.000006518336,0.00000798679,0.000007987353],"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":[0.0003812776,0.0001659267,0.002255526,0.0003884003,0.00004400948,0.0004664724,0.00006305907,0.02909829,0.9201629,0.003652112,0.0003020823,0.04302],"study_design_scores_gemma":[0.0001630404,0.006114718,0.009718815,0.00009254268,0.0002311588,0.001192764,0.0001336545,0.07378004,0.8814567,0.002735875,0.02429866,0.00008191363],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9750184,0.00454355,0.01454715,0.0001536565,0.00002443115,0.00008465743,0.0003538429,0.0001268186,0.005147564],"genre_scores_gemma":[0.9897887,0.002328662,0.006707055,0.00004572406,0.000009109628,0.00002230062,0.0001881623,0.000009230582,0.0009009936],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001462456,"threshold_uncertainty_score":0.004892409,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1044220629878529,"score_gpt":0.3736710182881024,"score_spread":0.2692489553002495,"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."}}