Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies
文献类型：期刊论文
| 作者 | Zheng, Mingyue3 ; Zhao, Jihui3; Cui, Chen3; Fu, Zunyun3; Li, Xutong3; Liu, Xiaohong2,3; Ding, Xiaoyu3; Tan, Xiaoqin3; Li, Fei1,3; Luo, Xiaomin3
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| 刊名 | MEDICINAL RESEARCH REVIEWS
 |
| 出版日期 | 2018-05 |
| 卷号 | 38期号:3页码:914-950 |
| 关键词 | ADMET chemical biology drug design in silico lead optimization molecular dynamics polypharmacology virtual screening |
| ISSN号 | 0198-6325 |
| DOI | 10.1002/med.21483 |
| 文献子类 | Review |
| 英文摘要 | Over the past quarter of a century, there has been rapid development in structural biology, which now can provide solid evidence for understanding the functions of proteins. Concurrently, computational approaches with particular relevance to the chemical biology and drug design (CBDD) field have also incrementally and steadily improved. Today, these methods help elucidate detailed working mechanisms and accelerate the discovery of new chemical modulators of proteins. In recent years, integrating computational simulations and predictions with experimental validation has allowed for more effective explorations of the structure, function and modulation of important therapeutic targets. In this review, we summarize the main advancements in computational methodology development, which are then illustrated by several successful applications in CBDD. Finally, we conclude with a discussion of the current major challenges and future directions in the field. |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATIONS ; IN-SILICO PREDICTION ; GENERAL FORCE-FIELD ; BINDING-AFFINITY PREDICTION ; MACHINE LEARNING TECHNIQUES ; CSAR BENCHMARK EXERCISE ; SENSING ION CHANNELS ; INHALED NITRIC-OXIDE ; CYP-MEDIATED SITES ; LIGAND-BINDING |
| 资助项目 | MOST[2016YFC1201000] ; Chinese Academy of Sciences[XDA12050201] ; National Basic Research Program[2015CB910304] ; National Natural Science Foundation of China[21210003] ; National Natural Science Foundation of China[81230076] ; National Natural Science Foundation of China[81430084] ; National Natural Science Foundation of China[81773634] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000430126600005 |
| 出版者 | WILEY |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279787]  |
| 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 |
| 通讯作者 | Jiang, Hualiang |
| 作者单位 | 1.Shanghai Univ, Dept Chem, Coll Sci, Shanghai, Peoples R China 2.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai, Peoples R China; 3.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Zheng, Mingyue,Zhao, Jihui,Cui, Chen,et al. Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies[J]. MEDICINAL RESEARCH REVIEWS,2018,38(3):914-950. |
| APA | Zheng, Mingyue.,Zhao, Jihui.,Cui, Chen.,Fu, Zunyun.,Li, Xutong.,...&Jiang, Hualiang.(2018).Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies.MEDICINAL RESEARCH REVIEWS,38(3),914-950. |
| MLA | Zheng, Mingyue,et al."Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies".MEDICINAL RESEARCH REVIEWS 38.3(2018):914-950. |
入库方式： OAI收割
来源：上海药物研究所
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