{"id":"W2782747552","doi":"10.1021/acs.jmedchem.7b01422","title":"Discovery of Bisubstrate Inhibitors of Nicotinamide <i>N</i>-Methyltransferase (NNMT)","year":2018,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Biochemical and Molecular Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":71,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium; University of Toronto","funders":"National Institute of Child Health and Human Development; National Institute of General Medical Sciences; Novartis Pharma; Office of Science; National Institutes of Health; National Natural Science Foundation of China; Ontario Ministry of Economic Development and Innovation; Wellcome Trust; Office of Research Infrastructure Programs, National Institutes of Health; Fundação de Amparo à Pesquisa do Estado de São Paulo; Genome Canada; Pfizer; National Cancer Institute; European Federation of Pharmaceutical Industries and Associations; Ministero dello Sviluppo Economico; Argonne National Laboratory; Eunice Kennedy Shriver National Institute of Child Health and Human Development; U.S. Department of Energy","keywords":"Chemistry; Cofactor; Nicotinamide; Biochemistry; Enzyme; Small molecule; Stereochemistry","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":[0.0002384335,0.000512224,0.0003558214,0.000343264,0.0001270085,0.0003371445,0.0005743388,0.0003312874,0.0008473268],"category_scores_gemma":[0.0002008953,0.0002041444,0.0002570817,0.0002035706,0.0001724313,0.0003223885,0.0002752631,0.0007450031,0.0004019584],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005214889,"about_ca_system_score_gemma":0.0003757211,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006484737,"about_ca_topic_score_gemma":0.001764976,"domain_scores_codex":[0.9998902,0.00001805521,0.000009602592,0.00002113547,0.00004266873,0.00001832052],"domain_scores_gemma":[0.9999237,0.00001097522,0.00001766061,0.000005936122,0.00002042451,0.00002135463],"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":[0.0003643474,0.0003995491,0.0006671805,0.0001975301,0.00006642198,0.0002226139,0.00003941574,0.00178899,0.9521901,0.002393003,0.00104702,0.04062387],"study_design_scores_gemma":[0.0001602688,0.001186686,0.0009426622,0.00001521697,0.00007752534,0.000482642,0.0000166622,0.004785355,0.9668718,0.0002940671,0.02514904,0.00001802768],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9103999,0.03470103,0.04087185,0.001132183,0.0002315361,0.0004694726,0.001401326,0.0006717385,0.01012094],"genre_scores_gemma":[0.9346972,0.0274357,0.02551404,0.0003777092,0.00005431167,0.0001452666,0.002880356,0.000067202,0.008828283],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0008473268,"threshold_uncertainty_score":0.003783762,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007738195849468542,"score_gpt":0.269847507198821,"score_spread":0.2621093113493524,"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."}}