{"id":"W2101612703","doi":"10.1002/cmdc.201402032","title":"Binding to Large Enzyme Pockets: Small‐Molecule Inhibitors of Trypanothione Reductase","year":2014,"lang":"en","type":"article","venue":"ChemMedChem","topic":"Research on Leishmaniasis Studies","field":"Medicine","cited_by":47,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; Canada Research Chairs; University Health Network; University of New Brunswick","funders":"National Research Council Canada; Canadian Institutes of Health Research; National Science Council; Canada Research Chairs; Deutsche Forschungsgemeinschaft; University of Saskatchewan","keywords":"Trypanosoma brucei; Binding site; Docking (animal); Small molecule; Chemistry; Active site; Ligand (biochemistry); Biochemistry; Stereochemistry; Enzyme; Plasma protein binding; Protein structure; Biology; Receptor","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0005411109,0.0002246597,0.0005374337,0.0002604833,0.00009495827,0.00001604061,0.0001952166,0.0001210069,0.0001723609],"category_scores_gemma":[0.001500211,0.000199834,0.0001509573,0.0005617539,0.0001113785,0.00005486309,0.0002469837,0.0002804425,0.0002062616],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001355298,"about_ca_system_score_gemma":0.0001037012,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003215509,"about_ca_topic_score_gemma":0.00001280893,"domain_scores_codex":[0.9979622,0.00005229846,0.0004203633,0.0004232476,0.0005285063,0.0006133592],"domain_scores_gemma":[0.998559,0.0001180256,0.0001109481,0.0005679245,0.0002489769,0.0003951492],"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":[0.0001126207,0.0002871092,0.002836339,0.0002486615,0.000104386,0.00002368222,0.0009535991,2.557195e-7,0.9558828,0.0002546899,0.03618289,0.00311291],"study_design_scores_gemma":[0.001564852,0.0003070283,0.001715975,0.0002457272,0.00004438035,0.00001858084,0.0008103593,0.00001406107,0.9811481,0.00003037058,0.01392096,0.0001796469],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9854459,0.0002914706,0.0001642745,0.004667589,0.000132976,0.0004705048,0.00001588682,0.00008913107,0.008722231],"genre_scores_gemma":[0.9959864,0.00004141043,0.001278733,0.0006247314,0.0003852338,0.00006130082,0.00003105267,0.00005202972,0.001539111],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0252652,"threshold_uncertainty_score":0.8148993,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03009356430717881,"score_gpt":0.2995158574950673,"score_spread":0.2694222931878885,"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."}}