ShanghaiTech University Knowledge Management System
| Computer-Aided Drug Design in Epigenetics | |
| 2018-03-12 | |
| Source Publication | FRONTIERS IN CHEMISTRY
 |
| ISSN | 2296-2646 |
| Volume | 6 |
| Status | 已发表 |
| DOI | 10.3389/fchem.2018.00057 |
| Abstract | 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. |
| Keyword | drug discovery epigenetics small-molecule inhibitor computer-aided drug design virtual screening |
| Indexed By | SCI ; SCIE |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China[81625022] ; National Natural Science Foundation of China[21472208] ; National Natural Science Foundation of China[81430084] |
| WOS Research Area | Chemistry |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000427258400001 |
| Publisher | FRONTIERS MEDIA SA |
| WOS Keyword | 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 |
| Original Document Type | Review |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | https://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 Author | Luo, 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). |
| Files in This Item: | Download All | |||||
| File Name/Size | DocType | Version | Access | License | ||
Edit Comment
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.