多虚拟机协同计算在虚拟药物筛选中的应用研究  

Research on the application of multi virtual machine collaborative computing in virtual drug screening

作　　者：李晓燕 李建志 李京忠 LI Xiaoyan;LI Jianzhi;LI Jingzhong(Information Center,Beijing University of Chinese Medicin)

机构地区：[1]北京中医药大学信息中心,北京100029

出　　处：《中国医药导报》2018年第16期146-149,共4页China Medical Herald

基　　金：北京中医药大学横向课题(2017110031002098)

摘　　要：基于分子对接的虚拟筛选方法已成为计算机辅助药物研究领域的一项重要技术,在揭示药物与机体标靶的作用机制以及药品研发过程中发挥着非常大的作用。使用传统的分子对接方法进行虚拟药物筛选,其操作流程复杂,无法实现自动对接以及计算结果自动收集。本文介绍的基于多虚拟机协同计算虚拟药物筛选平台,通过动态任务调度和脚本控制技术,采用分布式架构设计,实现了对接软件的自动操控和计算结果的自动收集,有效减少了筛选时间,大幅提高了筛选效率。The virtual screening method based on molecular docking has become an important technology in the field of computer aided drug research,which plays a very important role in revealing the mechanism of drug and the target of the body and in the process of pharmaceutical research and development.The traditional molecular docking method used in virtual drug screening is complex in the operation process,which cannot realize automatic docking and automatic collection of calculated results.Through dynamic task scheduling and script control technology and using distributed architecture design,the collaborative computing virtual drug screening platform based on multi virtual institutions introduced in this paper realizes automatic manipulation of docking software and automatic collection of calculated results,which reduces the screening time remarkably,and improve the screening efficiency greatly.

关 键 词：协同计算 虚拟药物筛选 脚本控制 虚拟机 

分 类 号：R914.2[医药卫生—药物化学] TP393[医药卫生—药学]