药物分子对接中应用网格的研究与进展

Research and Development of Molecule Docking Design Based on Grid

药物分子对接所涉及的搜索空间非常巨大 ,需要耗费大量的时间 ,并且对计算环境也有较高的要求 将网格技术应用于药物分子对接中 ,能有效地解决上述问题 首先对分子对接理论做了简单介绍 ;然后 ,利用网格数据传输和网格任务调度等网格技术对分子对接过程进行了优化 ,有效利用了网格结点资源 ,并降低了药物分子的对接时间 ;

Rigid conditions related to computing environment are required by drug molecular docking design, which can be satisfied through combining it with the techniques of grid.In this paper, the basic theory of drug molecular docking design is first briefly described, and then two correlative grid techniques are introduced, through which, the docking time is reduced and the grid resources are used more efficiently.The results of example test show that the combination of drug molecular docking design and grid techniques is efficient and reasonable.