| 引用本文: | 张媛,刘雨桐,李达,宋新蕊,周雪松,赵勇.反向虚拟筛选平台及应用[J].生物信息学,2015,13(4):251-256. |
| ZHANG Yuan,LIU Yutong,LI Da,SONG Xinrui,ZHOU Xuesong,ZHAO Yong.Reverse virtual screening platform and its application[J].Chinese Journal of Bioinformatics,2015,13(4):251-256. |
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| 摘要: |
| 靶标确证是老药新用、药物毒副作用研究的关键。基于分子对接方法AutoDock Vina和内部构建的疾病靶标数据库,采用分布式架构,构建了反向虚拟筛选平台。应用该平台对药物吡斯的明进行靶标确证,最终成功找到其靶标乙酰胆碱酯酶,验证了平台的实用性和准确性。 |
| 关键词: 老药新用 毒副作用 反向虚拟筛选 AutoDock Vina |
| DOI：10.3969/j.issn.1672-5565.2015.04.08 |
| 分类号:R91 |
| 基金项目:北京市东城区科技计划(2015-2-006)支持；北京市科学技术研究院创新团队计划(IG201305C2)支持。 |
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| Reverse virtual screening platform and its application |
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ZHANG Yuan, LIU Yutong,LI Da, SONG Xinrui, ZHOU Xuesong, ZHAO Yong
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(Beijing Computing Center, Beijing 100094,China)
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| Abstract: |
| Computer based-target identification provides a unique tool for finding new application of old drugs and for the research on side effects of drug toxicity. Using molecular docking software AutoDock Vina and an in-house disease target database, we developed a Reverse Virtual Screening platform to identify protein targets for small molecules.The platform has been tested with pyridostigmine,a drug targeting acetylcholinesterase. This Reverse Virtual Screening successfully identified acetychlinesterase as pyridostigmine’s target,showing its applicability and accuracy in computer assisted drug design. |
| Key words: New application of old drug Side effects Reverse virtual screening AutoDock vina |
