Abstract: Virtual screening is very important in the field of Computer-Aided Drug Design（CADD）. However, its computational work is very huge. The virtual screening grid is constructed by normal PCs in Local Area Network（LAN）. It can provide very powerful computational capability. Compared with parallel computers, its cost is very low. It utilizes idle resources of every computational node. And each node own work will not be affected. Properly reducing calculation granularity can make the load of each node better, because of the low communication cost in LAN. Though this way, the handling capacity of this grid platform is improved. Time consumes both on this platform and traditional computing way are compared. The result shows that this platform can provide very good computing performance when doing virtual screening.

摘要： 在计算机辅助药物设计中，虚拟筛选是非常重要的一种方法，但其需要的计算量非常巨大。虚拟筛选网格平台，是在局域网环境下使用普通的PC机进行搭建的，可以提供很强的计算能力。相比于并行机而言，它的成本非常低廉。使用的是各个计算节点的空闲资源，并不影响计算节点的自身实际工作。针对局域网的通信成本低的特点，通过适当地减小计算粒度，更好地平衡了计算节点的负载，提高了网格平台的处理能力。在平台上进行了分子筛选实验工作，并与传统计算方法进行时间上的对比分析，结果表明该网格平台在进行虚拟筛选时能够提供非常好的计算性能。