{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005181865,0.0001529785,0.0003348913,0.00004354071,0.00002348152,0.000006845489,0.0003524744,0.0001963181,0.00003526037],"category_scores_gemma":[0.0003115115,0.0001187519,0.0002490171,0.0001509364,0.0006174161,0.000008284883,0.00007130986,0.000275627,7.303888e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001386355,"about_ca_system_score_gemma":0.0002917936,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001193659,"about_ca_topic_score_gemma":0.000001745214,"domain_scores_codex":[0.9983825,0.00004173135,0.0006667764,0.0001759651,0.0005111791,0.0002218444],"domain_scores_gemma":[0.9986743,0.00002651041,0.0003749596,0.0002540535,0.0005186643,0.0001515556],"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":[0.0006336881,0.0001533505,0.001092524,0.0002433585,0.0001107263,0.00002026189,0.00003207924,0.000001325512,0.995567,0.000004790428,0.001270193,0.0008706577],"study_design_scores_gemma":[0.0009789835,0.0008746476,0.000270934,0.0002308727,0.00005608357,0.0001792027,0.0001403402,0.00000266083,0.9956982,0.00005918524,0.001401315,0.0001075602],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9956465,0.00183494,0.0008175785,0.0001899296,0.0001120264,0.00004966261,0.00001526659,0.000001593847,0.001332526],"genre_scores_gemma":[0.9981856,0.0003678548,0.000294761,0.00006209471,0.0008254084,9.43475e-7,0.00001350535,0.0000160886,0.000233723],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002539144,"threshold_uncertainty_score":0.4842562,"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."}}