{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001513636,0.0003511564,0.0004014833,0.0001492992,0.0001048708,0.0002300272,0.0003265223,0.0001807551,0.001427594],"category_scores_gemma":[0.0001613663,0.0001485726,0.0001803735,0.0001161941,0.0001217957,0.0001861533,0.0002123748,0.0004435549,0.0003937929],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001803085,"about_ca_system_score_gemma":0.0001359154,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005421568,"about_ca_topic_score_gemma":0.001067983,"domain_scores_codex":[0.9999346,0.00001479832,0.000004442574,0.00001428081,0.00001725565,0.00001466038],"domain_scores_gemma":[0.9999324,0.00002340188,0.00001260007,0.000005839484,0.000008105158,0.00001757712],"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":[0.0004783335,0.0001928477,0.0003642964,0.0001590007,0.00002929468,0.0002271214,0.00004474939,0.002597678,0.9816953,0.000396339,0.0003019684,0.01351307],"study_design_scores_gemma":[0.0005132367,0.003626538,0.002653814,0.00003325579,0.0001031727,0.001230854,0.0000434955,0.01465396,0.9657285,0.0002582326,0.01111156,0.00004349434],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.975637,0.00801389,0.01202389,0.0001771129,0.00004950897,0.0001331217,0.0003466543,0.0002732801,0.003345485],"genre_scores_gemma":[0.9895521,0.003743764,0.00420726,0.00007335346,0.0000132544,0.00005993596,0.0004124293,0.00002413412,0.001913882],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001427594,"threshold_uncertainty_score":0.004775763,"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."}}