{"id":"W2966719369","doi":"10.1002/chem.201901664","title":"Targeting a Large Active Site: Structure‐Based Design of Nanomolar Inhibitors of <i>Trypanosoma brucei</i> Trypanothione Reductase","year":2019,"lang":"en","type":"article","venue":"Chemistry - A European Journal","topic":"Research on Leishmaniasis Studies","field":"Medicine","cited_by":19,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canada Research Chairs; University Health Network; University of Toronto; Ontario Institute for Cancer Research; University of New Brunswick","funders":"Natural Sciences and Engineering Research Council of Canada; University of Toronto; Deutsche Forschungsgemeinschaft","keywords":"Trypanosoma brucei; Active site; IC50; Biochemistry; HEPES; Binding site; Enzyme; Chemistry; In vivo; In vitro; Glutathione; Biology; Stereochemistry","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":[0.0001669254,0.0004274712,0.0003470874,0.0001540862,0.00009521033,0.0003424377,0.0005090958,0.0002435048,0.0008803454],"category_scores_gemma":[0.0001109204,0.0002203547,0.000180558,0.0001158944,0.0001729236,0.0002060683,0.0001881292,0.0004555243,0.0004005702],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004221447,"about_ca_system_score_gemma":0.0002777496,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005447288,"about_ca_topic_score_gemma":0.001066986,"domain_scores_codex":[0.999936,0.00001311901,0.000006060508,0.00001305789,0.00001564474,0.00001616991],"domain_scores_gemma":[0.9999583,0.000006213723,0.00001233138,0.000002658538,0.000007211084,0.00001342022],"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":[0.0002549417,0.0001348701,0.00009107936,0.00009885986,0.00001705044,0.00007115348,0.00001950109,0.002448549,0.9917008,0.000516515,0.0001520794,0.004494472],"study_design_scores_gemma":[0.0004529527,0.00311613,0.000773841,0.00002357923,0.00007483795,0.0003579821,0.00003133034,0.009982752,0.9740893,0.0002433622,0.01081903,0.0000348928],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9641945,0.003739727,0.02660931,0.0002454832,0.00006514801,0.0004024866,0.000568822,0.0002844949,0.003889889],"genre_scores_gemma":[0.9756993,0.002223728,0.01921106,0.0001262925,0.00001354285,0.0001531599,0.0007496746,0.00003449388,0.001788721],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0008803454,"threshold_uncertainty_score":0.003062904,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01541240844596871,"score_gpt":0.2547431659412177,"score_spread":0.239330757495249,"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."}}