网格计算技术在药物分子对接中的应用

药物分子筛选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筛选中，能有效解决上述问题。通过引入网格结点计算性能评价参数，使性能较好的结点承担计算量较大的任务。按照结点间传输环境的不同进行区域划分，从而减少了由于传输环境变化而造成的筛选服务质量的波动；最后的实例测试表明了药物分子筛选服务与网格技术相结合的合理性及有效性。

Grid Computing Technology Applied in Drug Molecule Docking

The searching space is huge in the field of drug molecular screening, and the computing environment needed is rigid, such as high computing performance. These problems can be solved efficiently though combing drug molecular screening with the techniques of grid. Nodes with better performance should be distributed more jobs, which is implemented by using evaluation parameter of performance. To reduce fluctuation of service quality, computing nodes are divided into several regions, and data transferring speeds between nodes are similar within the same region. Data-transferring cost is improved by adopting techniques of duplication of key tasks. The results of example test have shown that the combination between drug molecular discovery and grid techniques is efficient and reasonable.