Parallelization of Molecular Docking: A Review
文献类型：期刊论文
| 作者 | Dong, Dong3; Xu, Zhijian1 ; Wu, Zhong4; Peng, Shaoliang2,3,5
|
| 刊名 | CURRENT TOPICS IN MEDICINAL CHEMISTRY
 |
| 出版日期 | 2018 |
| 卷号 | 18期号:12页码:1015-1028 |
| 关键词 | Molecular docking virtual screening high-performance computing |
| ISSN号 | 1568-0266 |
| DOI | 10.2174/1568026618666180821145215 |
| 文献子类 | Review |
| 英文摘要 | Molecular docking, as one of the widely used virtual screening methods, aims to predict the binding-conformations of small molecule ligands to the appropriate target binding site. Because of the computational complexity and the arrival of the big data era, molecular docking requests high-performance computing (HPC) to improve its performance and accuracy. We discuss, in detail, the advances in accelerating molecular docking software in parallel, based on the different common HPC platforms, respectively. Not only the existing suitable programs have been optimized and ported to HPC platforms, but also many novel parallel algorithms have been designed and implemented. This review focuses on the techniques and methods adopted in parallelizing docking software. Where appropriate, we refer readers to exemplary case studies. |
| WOS关键词 | DRUG DISCOVERY ; AUTOMATED DOCKING ; MM-PBSA ; IMPROVE ENRICHMENT ; CHEMICAL LIBRARIES ; GENETIC ALGORITHM ; FLEXIBLE DOCKING ; LIGAND DOCKING ; DYNAMICS ; BINDING |
| 资助项目 | National Key R&D Program of China[2017YFB0202600] ; National Key R&D Program of China[2016YFC1302500] ; National Key R&D Program of China[2016YFB0200400] ; National Key R&D Program of China[2017YFB0202104] ; NSFC[61772543] ; NSFC[U1435222] ; NSFC[61625202] ; NSFC[61272056] ; Guangdong Provincial Department of Science and Technology[2016B090918122] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000444682100008 |
| 出版者 | BENTHAM SCIENCE PUBL LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/272298]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Peng, Shaoliang |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China; 2.Hunan Univ, Natl Supercomp Ctr Changsha, Changsha, Hunan, Peoples R China; 3.Natl Univ Def Technol, Sch Comp Sci, Changsha, Hunan, Peoples R China; 4.Beijing Inst Pharmacol & Toxicol, Beijing, Peoples R China 5.Hunan Univ, Coll Comp Sci & Elect Engn, Changsha, Hunan, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Dong, Dong,Xu, Zhijian,Wu, Zhong,et al. Parallelization of Molecular Docking: A Review[J]. CURRENT TOPICS IN MEDICINAL CHEMISTRY,2018,18(12):1015-1028. |
| APA | Dong, Dong,Xu, Zhijian,Wu, Zhong,&Peng, Shaoliang.(2018).Parallelization of Molecular Docking: A Review.CURRENT TOPICS IN MEDICINAL CHEMISTRY,18(12),1015-1028. |
| MLA | Dong, Dong,et al."Parallelization of Molecular Docking: A Review".CURRENT TOPICS IN MEDICINAL CHEMISTRY 18.12(2018):1015-1028. |
入库方式： OAI收割
来源：上海药物研究所
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