Computational drug discovery
文献类型：期刊论文
| 作者 | Ou-Yang, Si-sheng; Lu, Jun-yan; Kong, Xiang-qian; Liang, Zhong-jie; Luo, Cheng ; Jiang, Hualiang
|
| 刊名 | ACTA PHARMACOLOGICA SINICA
 |
| 出版日期 | 2012-09 |
| 卷号 | 33期号:9页码:1131-1140 |
| 关键词 | computational drug discovery target identification lead discovery |
| ISSN号 | 1671-4083 |
| DOI | 10.1038/aps.2012.109 |
| 文献子类 | Review |
| 英文摘要 | Computational drug discovery is an effective strategy for accelerating and economizing drug discovery and development process. Because of the dramatic increase in the availability of biological macromolecule and small molecule information, the applicability of computational drug discovery has been extended and broadly applied to nearly every stage in the drug discovery and development workflow, including target identification and validation, lead discovery and optimization and preclinical tests. Over the past decades, computational drug discovery methods such as molecular docking, pharmacophore modeling and mapping, de novo design, molecular similarity calculation and sequence-based virtual screening have been greatly improved. In this review, we present an overview of these important computational methods, platforms and successful applications in this field. |
| WOS关键词 | PROTEIN-LIGAND INTERACTIONS ; HUMAN CYCLOPHILIN-A ; MOLECULAR SIMILARITY ; TARGET IDENTIFICATION ; SCORING FUNCTION ; CONFORMATIONAL GENERATION ; CHEMICAL INHIBITORS ; BINDING AFFINITIES ; ACCURATE DOCKING ; ACTIVE COMPOUNDS |
| 资助项目 | State Key Program of Basic Research of China[2009CB918502] ; National Natural Science Foundation of China[21021063] ; National Natural Science Foundation of China[20972174] ; National Natural Science Foundation of China[91029704] ; Chinese Academy of Sciences[XDA01040305] ; National High Technology Research and Development Program of China[2012AA020302] |
| WOS研究方向 | Chemistry ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| CSCD记录号 | CSCD:4635864 |
| WOS记录号 | WOS:000308391000005 |
| 出版者 | ACTA PHARMACOLOGICA SINICA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277961]  |
| 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 | Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ou-Yang, Si-sheng,Lu, Jun-yan,Kong, Xiang-qian,et al. Computational drug discovery[J]. ACTA PHARMACOLOGICA SINICA,2012,33(9):1131-1140. |
| APA | Ou-Yang, Si-sheng,Lu, Jun-yan,Kong, Xiang-qian,Liang, Zhong-jie,Luo, Cheng,&Jiang, Hualiang.(2012).Computational drug discovery.ACTA PHARMACOLOGICA SINICA,33(9),1131-1140. |
| MLA | Ou-Yang, Si-sheng,et al."Computational drug discovery".ACTA PHARMACOLOGICA SINICA 33.9(2012):1131-1140. |
入库方式： OAI收割
来源：上海药物研究所
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