{"id":"W2548284604","doi":"10.1021/acs.jmedchem.6b01244","title":"Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase","year":2016,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Epigenetics and DNA Methylation","field":"Biochemistry, Genetics and Molecular Biology","cited_by":41,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium; University of Toronto","funders":"Biological and Environmental Research; National Institute of General Medical Sciences; Novartis Pharma; National Institutes of Health; National Cancer Institute; European Federation of Pharmaceutical Industries and Associations; National Center for Advancing Translational Sciences; Wellcome Trust; American Cancer Society; Fundação de Amparo à Pesquisa do Estado de São Paulo; Genome Canada; Ontario Ministry of Economic Development and Innovation; University of Chicago; Pfizer; Ministero dello Sviluppo Economico; Argonne National Laboratory; U.S. Department of Energy","keywords":"Chemistry; Cocrystal; Covalent bond; Methyltransferase; Lysine; Small molecule; Cysteine; Biochemistry; Enzyme; Molecule; Amino acid; DNA; Organic chemistry","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":[0.000761113,0.000140179,0.0002834631,0.00003043429,0.00002950657,0.00000343593,0.0002500908,0.0001478071,0.00004791826],"category_scores_gemma":[0.0003817018,0.00007635412,0.0001698022,0.00008913832,0.0001751476,0.000003760581,0.00002744633,0.0001369786,7.845308e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002850654,"about_ca_system_score_gemma":0.0003691087,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002387165,"about_ca_topic_score_gemma":8.097977e-7,"domain_scores_codex":[0.9985589,0.0001189173,0.0006114877,0.0001335469,0.0004347893,0.0001423443],"domain_scores_gemma":[0.9986114,0.00006478412,0.0006253934,0.0002549151,0.0003521037,0.00009141937],"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":[0.0006888711,0.00004267786,0.000969125,0.0001200884,0.00007632151,0.000004953488,0.00004864133,0.0001981512,0.9967,0.000002956878,0.00003789932,0.001110323],"study_design_scores_gemma":[0.002017326,0.0006209486,0.0003393149,0.0004079907,0.00007116509,0.00002050369,0.00008268969,0.00001071867,0.995661,0.0003046383,0.0003757343,0.00008798223],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9577199,0.001236717,0.0403645,0.0003992887,0.00008215414,0.0001311728,0.00003263189,0.000001116034,0.00003255162],"genre_scores_gemma":[0.9968171,0.00005172342,0.002724194,0.00003184499,0.0003193238,0.000002194684,0.00000456878,0.00001354452,0.00003550161],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03909724,"threshold_uncertainty_score":0.3113631,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01317153187188547,"score_gpt":0.2479759095705814,"score_spread":0.2348043776986959,"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."}}