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中文摘要：
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 Auto Dock 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。
英文摘要：
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 Auto Dock 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.
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