{"id":"W2296606154","doi":"10.1021/acs.jmedchem.5b01630","title":"Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1)","year":2016,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Acute Myeloid Leukemia Research","field":"Medicine","cited_by":90,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canada Research Chairs; University of New Brunswick; Structural Genomics Consortium; University of Toronto; Ontario Institute for Cancer Research","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research; Structural Genomics Consortium; National Research Council Canada; Ontario Ministry of Economic Development and Innovation; Consejo Nacional de Ciencia y Tecnología; Ontario Institute for Cancer Research; Canadian Light Source; Wellcome Trust; Western Economic Diversification Canada; Wellcome","keywords":"Chemistry; Small molecule; In silico; Peptidomimetic; Stereochemistry; Myeloid leukemia; Computational biology; Cancer research; Biochemistry; Gene; Biology","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":[0.0001673276,0.0005103905,0.0004034446,0.0002309396,0.0001563464,0.0003182546,0.0005071152,0.0002545699,0.001476139],"category_scores_gemma":[0.0001567486,0.000204115,0.0002765444,0.0001714791,0.0001589402,0.0001663562,0.0002064918,0.0005365895,0.0004640421],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003934436,"about_ca_system_score_gemma":0.0003796979,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001079013,"about_ca_topic_score_gemma":0.002943985,"domain_scores_codex":[0.9999075,0.00001338891,0.000006809284,0.00001903736,0.00002505188,0.00002819701],"domain_scores_gemma":[0.9999505,0.000008567646,0.00001522019,0.000003250699,0.000009102789,0.00001330781],"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":[0.0003758817,0.0002832478,0.0001966522,0.0001112052,0.00003406156,0.0001508156,0.00002639881,0.003551217,0.9850478,0.0004116512,0.000229698,0.009581331],"study_design_scores_gemma":[0.0007934005,0.00793251,0.002494026,0.00002594906,0.0001985263,0.0006109048,0.00004730736,0.01301376,0.9602872,0.0001536261,0.01439846,0.00004431715],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9768208,0.00373834,0.01144622,0.0002275825,0.00006657343,0.0004343551,0.0007335859,0.0002485119,0.006283996],"genre_scores_gemma":[0.9814445,0.002596948,0.01067301,0.0001507559,0.00001667172,0.0001470467,0.001182867,0.00002768803,0.003760501],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001476139,"threshold_uncertainty_score":0.004938185,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01692081718744664,"score_gpt":0.2758318692282739,"score_spread":0.2589110520408272,"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."}}