Computer-Aided Drug Design in Epigenetics

doi:10.3389/fchem.2018.00057

	Computer-Aided Drug Design in Epigenetics
	Lu, Wenchao 1,2; Zhang, Rukang 1,2; Jiang, Hao 1,2; Zhang, Huimin1,3 ; Luo, Cheng 1,2
	2018-03-12
发表期刊	FRONTIERS IN CHEMISTRY
ISSN	2296-2646
卷号	6
发表状态	已发表
DOI	10.3389/fchem.2018.00057
摘要	Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field. With rapid development of computational methodologies and high-performance computational resources, computer-aided drug design has emerged as a promising strategy to speed up epigenetic drug discovery. Herein, we make a brief overview of major computational methods reported in the literature including druggability prediction, virtual screening, homology modeling, scaffold hopping, pharmacophore modeling, molecular dynamics simulations, quantum chemistry calculation, and 3D quantitative structure activity relationship that have been successfully applied in the design and discovery of epi-drugs and epi-probes. Finally, we discuss about major limitations of current virtual drug design strategies in epigenetics drug discovery and future directions in this field.
关键词	drug discovery epigenetics small-molecule inhibitor computer-aided drug design virtual screening
收录类别	SCI ; SCIE
语种	英语
资助项目	National Natural Science Foundation of China[81625022] ; National Natural Science Foundation of China[21472208] ; National Natural Science Foundation of China[81430084]
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000427258400001
出版者	FRONTIERS MEDIA SA
WOS关键词	SMALL-MOLECULE INHIBITORS ; HISTONE DEACETYLASE INHIBITORS ; ARGININE METHYLTRANSFERASE 5 ; BET BROMODOMAIN INHIBITORS ; VIRTUAL SCREENING APPROACH ; TUMOR-SUPPRESSOR GENES ; MENIN-MLL INTERACTION ; DEMETHYLASE 1 LSD1 ; DNA METHYLTRANSFERASES ; SELECTIVE-INHIBITION
原始文献类型	Review
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/18269
专题	生命科学与技术学院生命科学与技术学院_硕士生
通讯作者	Luo, Cheng
作者单位	1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, CAS Key Lab Receptor Res,State Key Lab Drug Res, Shanghai, Peoples R China 2.Univ Chinese Acad Sci, Dept Pharm, Beijing, Peoples R China 3.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai, Peoples R China
推荐引用方式 GB/T 7714	Lu, Wenchao,Zhang, Rukang,Jiang, Hao,et al. Computer-Aided Drug Design in Epigenetics[J]. FRONTIERS IN CHEMISTRY,2018,6.
APA	Lu, Wenchao,Zhang, Rukang,Jiang, Hao,Zhang, Huimin,&Luo, Cheng.(2018).Computer-Aided Drug Design in Epigenetics.FRONTIERS IN CHEMISTRY,6.
MLA	Lu, Wenchao,et al."Computer-Aided Drug Design in Epigenetics".FRONTIERS IN CHEMISTRY 6(2018).