{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007504113,0.0001689473,0.0005294448,0.00009623994,0.00004866791,0.000008706354,0.0002312255,0.0001728028,0.00008041241],"category_scores_gemma":[0.00147729,0.00009280189,0.0001394221,0.0001909632,0.0002738793,0.00007893649,0.00006673473,0.0006236394,1.601259e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005352426,"about_ca_system_score_gemma":0.001142186,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003411276,"about_ca_topic_score_gemma":0.000001425424,"domain_scores_codex":[0.9980286,0.00008430317,0.0008381338,0.0001741676,0.000675695,0.0001990425],"domain_scores_gemma":[0.9976803,0.0002030096,0.00107435,0.0003018638,0.0005555776,0.000184871],"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":[0.00151179,0.00003365919,0.0122236,0.0005820821,0.0001389153,0.00006171048,0.00009427734,0.0002219928,0.9814377,0.00000146544,0.0001288962,0.0035639],"study_design_scores_gemma":[0.004427525,0.0005538361,0.002851139,0.002712886,0.0002206724,0.0004437148,0.0003990773,0.0009866175,0.9872291,0.00001144011,0.00008035564,0.0000836134],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9927032,0.0001758393,0.004856336,0.001712902,0.00006207489,0.0002080387,0.00001932574,0.000006325143,0.0002559386],"genre_scores_gemma":[0.9963875,0.000027034,0.002878499,0.00005174781,0.0004549074,0.000002317213,0.000008177474,0.0000232816,0.0001665267],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009372464,"threshold_uncertainty_score":0.3784351,"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."}}