Applying high-performance computing in drug discovery and molecular simulation

doi:10.1093/nsr/nww003

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 药物发现与设计中心

	Applying high-performance computing in drug discovery and molecular simulation
	Liu, Tingting; Lu, Dong; Zhang, Hao; Zheng, Mingyue; Yang, Huaiyu; Xu, Yechun; Luo, Cheng; Zhu, Weiliang; Yu, Kunqian; Jiang, Hualiang
刊名	NATIONAL SCIENCE REVIEW
	2016-03
卷号	3 期号:1 页码:49-63
关键词	high-performance computing computational drug discovery and design virtual screening molecular dynamics simulation protein folding
ISSN号	2095-5138
DOI	10.1093/nsr/nww003
文献子类	Review
英文摘要	In recent decades, high-performance computing (HPC) technologies and supercomputers in China have significantly advanced, resulting in remarkable achievements. Computational drug discovery and design, which is based on HPC and combines pharmaceutical chemistry and computational biology, has become a critical approach in drug research and development and is financially supported by the Chinese government. This approach has yielded a series of new algorithms in drug design, as well as new software and databases. This review mainly focuses on the application of HPC to the fields of drug discovery and molecular simulation at the Chinese Academy of Sciences, including virtual drug screening, molecular dynamics simulation, and protein folding. In addition, the potential future application of HPC in precision medicine is briefly discussed.
资助项目	National High Technology Research and Development Programme of China[2012AA020301] ; National High Technology Research and Development Programme of China[2012AA01A305] ; Chinese Academy of Sciences[KSZD-EW-L09-4] ; National Natural Science Foundation of China[81230076] ; National Natural Science Foundation of China[21210003]
WOS关键词	CONFORMATIONAL TRANSITION PATHWAY ; AMYLOID-BETA PROTEIN ; SHAKER K+ CHANNEL ; NEURAMINIDASE INHIBITORS ; ALZHEIMERS-DISEASE ; MEMBRANE PHOSPHOINOSITIDES ; BIOLOGICAL EVALUATION ; COMPUTATIONAL METHODS ; DYNAMICS SIMULATIONS ; NUCLEOCAPSID PROTEIN
WOS研究方向	Science & Technology - Other Topics
语种	英语
CSCD记录号	CSCD:5681299
出版者	OXFORD UNIV PRESS
WOS记录号	WOS:000374183700015
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/276110]
专题	药物发现与设计中心中科院受体结构与功能重点实验室新药研究国家重点实验室药物安全性评价中心
通讯作者	Yu, Kunqian
作者单位	Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Liu, Tingting,Lu, Dong,Zhang, Hao,et al. Applying high-performance computing in drug discovery and molecular simulation[J]. NATIONAL SCIENCE REVIEW,2016,3(1):49-63.
APA	Liu, Tingting.,Lu, Dong.,Zhang, Hao.,Zheng, Mingyue.,Yang, Huaiyu.,...&Jiang, Hualiang.(2016).Applying high-performance computing in drug discovery and molecular simulation.NATIONAL SCIENCE REVIEW,3(1),49-63.
MLA	Liu, Tingting,et al."Applying high-performance computing in drug discovery and molecular simulation".NATIONAL SCIENCE REVIEW 3.1(2016):49-63.