Computer-Aided Drug Design in Epigenetics
2018-03-12
Source PublicationFRONTIERS IN CHEMISTRY
ISSN2296-2646
Volume6
Status已发表
DOI10.3389/fchem.2018.00057
AbstractEpigenetic 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.
Keyworddrug discovery epigenetics small-molecule inhibitor computer-aided drug design virtual screening
Indexed BySCI ; SCIE
Language英语
Funding ProjectNational Natural Science Foundation of China[81625022] ; National Natural Science Foundation of China[21472208] ; National Natural Science Foundation of China[81430084]
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000427258400001
PublisherFRONTIERS MEDIA SA
WOS KeywordSMALL-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
Original Document TypeReview
Citation statistics
Document Type期刊论文
Identifierhttps://kms.shanghaitech.edu.cn/handle/2MSLDSTB/18269
Collection生命科学与技术学院
生命科学与技术学院_硕士生
Corresponding AuthorLuo, Cheng
Affiliation
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
Recommended Citation
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).
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