Applying high-performance computing in drug discovery and molecular simulation
文献类型：期刊论文
| 作者 | Liu, Tingting; Lu, Dong; Zhang, Hao; Zheng, Mingyue ; Yang, Huaiyu; Xu, Yechun; Luo, Cheng; Zhu, Weiliang; Yu, Kunqian; Jiang, Hualiang
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| 刊名 | NATIONAL SCIENCE REVIEW
 |
| 出版日期 | 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. |
| 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 |
| 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研究方向 | Science & Technology - Other Topics |
| 语种 | 英语 |
| CSCD记录号 | CSCD:5681299 |
| WOS记录号 | WOS:000374183700015 |
| 出版者 | OXFORD UNIV PRESS |
| 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. |
入库方式： OAI收割
来源：上海药物研究所
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