Virtual screening on natural products for discovering active compounds and target information
文献类型：期刊论文
| 作者 | Shen, JH ; Xu, XY; Cheng, F; Liu, H; Luo, XM; Shen, JK; Chen, KX; Zhao, WM; Shen, X; Jiang, HL
|
| 刊名 | CURRENT MEDICINAL CHEMISTRY
 |
| 出版日期 | 2003-11 |
| 卷号 | 10期号:21页码:2327-2342 |
| 关键词 | virtual screening natural product molecular docking Chinese natural product database chemogenomics binding affinity fingerprint |
| ISSN号 | 0929-8673 |
| DOI | 10.2174/0929867033456729 |
| 文献子类 | Article; Proceedings Paper |
| 英文摘要 | Natural products, containing inherently large-scale structural diversity than synthetic compounds, have been the major resources of bioactive agents and will continually play as protagonists for discovering new drugs. However, how to access this diverse chemical space efficiently and effectively is an exciting challenge for medicinal chemists and pharmacologists. While virtual screening, which has shown a great promise in drug discovery, will play an important role in digging out lead (active) compounds from natural products. This review focuses on the strategy of virtual screening based on molecular docking and, with successful examples from our laboratory, illustrates the efficiency of virtual screening in discovering active compounds from natural products. On the other hand, the sequencing of the human genome and numerous pathogen genomes has resulted in an unprecedented opportunity for discovering potential new drug targets. Chemogenomics has appeared as a new technology to initiate target discovery by using active compounds as probes to characterize proteome functions. Natural products are the ideal probes for such research. Binding affinity fingerprint is a powerful chemogenomic descriptor to characterize both small molecules and pharmacologically relevant proteins. Therefore, this review also discusses binding affinity fingerprint strategy for identifying target information from the genomic data by using natural products as the probes. |
| WOS关键词 | EMPIRICAL SCORING FUNCTION ; PROTEIN-LIGAND INTERACTIONS ; DE-NOVO DESIGN ; DRUG DISCOVERY ; AUTOMATED DOCKING ; POTASSIUM CHANNELS ; MOLECULAR DOCKING ; HIGH-THROUGHPUT ; ORBITAL ELECTRONEGATIVITY ; 3-DIMENSIONAL STRUCTURE |
| WOS研究方向 | Biochemistry & Molecular Biology ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000185946900008 |
| 出版者 | BENTHAM SCIENCE PUBL LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274162]  |
| 专题 | 药理学第三研究室 药物发现与设计中心 |
| 通讯作者 | Shen, X |
| 作者单位 | Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, Ctr Drug Discovery & Design, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shen, JH,Xu, XY,Cheng, F,et al. Virtual screening on natural products for discovering active compounds and target information[J]. CURRENT MEDICINAL CHEMISTRY,2003,10(21):2327-2342. |
| APA | Shen, JH.,Xu, XY.,Cheng, F.,Liu, H.,Luo, XM.,...&Jiang, HL.(2003).Virtual screening on natural products for discovering active compounds and target information.CURRENT MEDICINAL CHEMISTRY,10(21),2327-2342. |
| MLA | Shen, JH,et al."Virtual screening on natural products for discovering active compounds and target information".CURRENT MEDICINAL CHEMISTRY 10.21(2003):2327-2342. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。