{"id":"W2482157428","doi":"10.1016/j.bmcl.2016.07.041","title":"New small molecule inhibitors of histone methyl transferase DOT1L with a nitrile as a non-traditional replacement for heavy halogen atoms","year":2016,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry Letters","topic":"Epigenetics and DNA Methylation","field":"Biochemistry, Genetics and Molecular Biology","cited_by":25,"is_retracted":false,"has_abstract":false,"ca_institutions":"Structural Genomics Consortium; University of Toronto","funders":"Engineering and Physical Sciences Research Council; University College London; Ontario Genomics Institute; Genome Canada","keywords":"Nitrile; Chemistry; Halogen; Stereochemistry; Transferase; Small molecule; Molecule; Polar; Methyl group; Group (periodic table); Combinatorial chemistry; Organic chemistry; Biochemistry; Enzyme; Alkyl","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":[0.0001971269,0.0004044109,0.0003631223,0.0001441662,0.0001498956,0.0002071836,0.0005820198,0.0002888115,0.001485309],"category_scores_gemma":[0.00008534789,0.0001487107,0.0002075755,0.0001182185,0.0002002209,0.0001907135,0.0003028686,0.0006317556,0.0004068699],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004163836,"about_ca_system_score_gemma":0.0002142778,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006651208,"about_ca_topic_score_gemma":0.002472199,"domain_scores_codex":[0.9999295,0.000008635658,0.000003417184,0.00001487056,0.00001998272,0.00002342649],"domain_scores_gemma":[0.9999621,0.000005139997,0.00001044323,0.000004047908,0.000005258091,0.00001299805],"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":[0.0006312808,0.0001495619,0.0003545755,0.0001707218,0.00006002164,0.0001828216,0.00003898702,0.0008731612,0.9732633,0.001422007,0.001120879,0.02173272],"study_design_scores_gemma":[0.00046233,0.002006356,0.001579028,0.00001413024,0.00007473685,0.0005280428,0.00002184204,0.002943692,0.9661547,0.0002122407,0.02597851,0.0000244377],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9535401,0.01264596,0.01913183,0.0005511316,0.0002636982,0.0003322256,0.0007881513,0.0009470478,0.01179981],"genre_scores_gemma":[0.9785418,0.00428734,0.006511373,0.0002238369,0.00002759998,0.0001405141,0.0008265903,0.00003818264,0.009402837],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001485309,"threshold_uncertainty_score":0.004968882,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01259220606010177,"score_gpt":0.2479976984117175,"score_spread":0.2354054923516158,"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."}}