{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002178736,0.0002949999,0.0003902694,0.0001938982,0.0001855643,0.0003440777,0.0008438629,0.0002857407,0.0009623134],"category_scores_gemma":[0.0002078718,0.0002617817,0.0002365827,0.000156694,0.0002341164,0.000199291,0.0002657611,0.0006294244,0.0002541421],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008785002,"about_ca_system_score_gemma":0.0006186615,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001064635,"about_ca_topic_score_gemma":0.00248696,"domain_scores_codex":[0.999902,0.00001369931,0.000007758166,0.000021366,0.00003540471,0.00001971759],"domain_scores_gemma":[0.9999352,0.000009723721,0.00001895238,0.000006207538,0.00001237038,0.00001752047],"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":[0.0003682835,0.0003527422,0.0006692099,0.0001683252,0.00007421054,0.0002200833,0.00004839913,0.01513635,0.9674351,0.002754872,0.0007163028,0.0120563],"study_design_scores_gemma":[0.0005991721,0.001894288,0.0008708944,0.00001485142,0.0001151033,0.0004064613,0.00003580065,0.04727348,0.9366763,0.000339481,0.01174572,0.00002847426],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9565314,0.001985951,0.03439569,0.0004399022,0.00008676553,0.000370715,0.0004679185,0.0003096689,0.005411973],"genre_scores_gemma":[0.9777053,0.001179922,0.01835508,0.000130853,0.000009184667,0.0001089351,0.0004956772,0.00002564706,0.00198932],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001064635,"threshold_uncertainty_score":0.006374002,"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."}}