DDGrid： a grid computing system for drug discovery and design

作     者：陈曙东 Zhang Liang Ma Fanyuan Shen Jianhua 

作者机构：Computer Science and Engineering Department Shanghai Jiaotong University Shanghai 200030 P.R. China Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 P. R. China 

基　　金：国家高技术研究发展计划(863计划) 

出 版 物：《High Technology Letters》 (高技术通讯（英文版）)

年 卷 期：2005年第11卷第4期

页      码：337-341页

摘      要：This paper presents DDGrid, a novel Grid computing system for drug discovery and design. By utilizing the idle resources donated by the clusters that scatter over the Internet, DDGrid can implement efficient data-intensive biologic applications. The high-level resource management framework with a Grid-P2P hybrid architecture is described. With P2P technologies, some problems which are inevitable in the master-slave model can be avoided, such as single point of failure or performance bottleneck. Then an agent-based resource scheduling algorithm is presented. With this scheduling algorithm, the idle computational resources are dynamically scheduled according to the real-time working load on each execution node. Thus DDGrid can hold an excellent load balance state. Furthermore, the framework is introduced into the practical protein molecules docking applications. Solid experimental results show the load balance and robustness of the proposed system, which can greatly speed up the process of protein molecules docking.

主 题 词：药物开发 药物设计 栅格计算系统 资源调度 负载平衡 P2P 

学科分类：0710[理学-生物科学类] 0831[工学-公安技术类] 0810[工学-土木类] 1205[管理学-图书情报与档案管理类] 1007[医学-药学类] 0807[工学-电子信息类] 0805[工学-能源动力学] 0802[工学-机械学] 0836[0836] 0811[工学-水利类] 0812[工学-测绘类] 0702[理学-物理学类] 100701[100701] 10[医学] 

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