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学科主题药学
Comparative Modeling and Benchmarking Data Sets for Human Histone Deacetylases and Sirtuin Families
Xia, Jie1,2; Tilahun, Ermias Lemma2; Kebede, Eyob Hailu2; Reid, Terry-Elinor2; Zhang, Liangren1; Wang, Xiang Simon2
刊名JOURNAL OF CHEMICAL INFORMATION AND MODELING
2015-02-01
DOI10.1021/ci5005515
55期:2页:374-388
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Chemistry, Medicinal ; Chemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
资助者District of Columbia Developmental Center for AIDS Research ; National Institutes of Health Administrative Supplements for U.S.-China Biomedical Collaborative Research ; National Institute on Minority Health and Health Disparities of the National Institutes of Health ; District of Columbia Developmental Center for AIDS Research ; National Institutes of Health Administrative Supplements for U.S.-China Biomedical Collaborative Research ; National Institute on Minority Health and Health Disparities of the National Institutes of Health
研究领域[WOS]Pharmacology & Pharmacy ; Chemistry ; Computer Science
关键词[WOS]HDAC INHIBITORS ; IN-VIVO ; ANTITUMOR-ACTIVITY ; MEMORY FORMATION ; DECOY SETS ; CANCER ; DISCOVERY ; DOCKING ; LIGAND ; IDENTIFICATION
英文摘要

Histone deacetylases (HDACs) are an important class of drug targets for the treatment of cancers, neurodegenerative diseases, and other types of diseases. Virtual screening (VS) has become fairly effective approaches for drug discovery of novel and highly selective histone deacetylase inhibitors (HDACIs). To facilitate the process, we constructed maximal unbiased benchmarking data sets for HDACs (MUBD-HDACs) using our recently published methods that were originally developed for building unbiased benchmarking sets for ligand-based virtual screening (LBVS). The MUBD-HDACs cover all four classes including Class III (Sirtuins family) and 14 HDAC isoforms, composed of 631 inhibitors and 24 609 unbiased decoys. Its ligand sets have been validated extensively as chemically diverse, while the decoy sets were shown to be property-matching with ligands and maximal unbiased in terms of artificial enrichment and analogue bias. We also conducted comparative studies with DUD-E and DEKOIS 2.0 sets against HDAC2 and HDAC8 targets and demonstrate that our MUBD-HDACs are unique in that they can be applied unbiasedly to both LBVS and SBVS approaches. In addition, we defined a novel metric, i.e. NLBScore, to detect the 2D bias and LBVS favorable effect within the benchmarking sets. In summary, MUBD-HDACs are the only comprehensive and maximal-unbiased benchmark data sets for HDACs (including Sirtuins) that are available so far. MUBD-HDACs are freely available at http://www.xswlab.org/.

语种英语
所属项目编号P30AI087714 ; 5P30AI0877714-02 ; G12MD007597
资助者District of Columbia Developmental Center for AIDS Research ; National Institutes of Health Administrative Supplements for U.S.-China Biomedical Collaborative Research ; National Institute on Minority Health and Health Disparities of the National Institutes of Health ; District of Columbia Developmental Center for AIDS Research ; National Institutes of Health Administrative Supplements for U.S.-China Biomedical Collaborative Research ; National Institute on Minority Health and Health Disparities of the National Institutes of Health
WOS记录号WOS:000349943100017
引用统计
被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/66510
专题北京大学药学院
作者单位1.Peking Univ, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China
2.Howard Univ, Coll Pharm, Lab Cheminformat & Drug Design,Dept Pharmaceut Sc, Mol Modeling & Drug Discovery Core,DC DCFAR, Washington, DC 20059 USA
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GB/T 7714
Xia, Jie,Tilahun, Ermias Lemma,Kebede, Eyob Hailu,et al. Comparative Modeling and Benchmarking Data Sets for Human Histone Deacetylases and Sirtuin Families[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING,2015,55(2):374-388.
APA Xia, Jie,Tilahun, Ermias Lemma,Kebede, Eyob Hailu,Reid, Terry-Elinor,Zhang, Liangren,&Wang, Xiang Simon.(2015).Comparative Modeling and Benchmarking Data Sets for Human Histone Deacetylases and Sirtuin Families.JOURNAL OF CHEMICAL INFORMATION AND MODELING,55(2),374-388.
MLA Xia, Jie,et al."Comparative Modeling and Benchmarking Data Sets for Human Histone Deacetylases and Sirtuin Families".JOURNAL OF CHEMICAL INFORMATION AND MODELING 55.2(2015):374-388.
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