摘要： 针对药物分子对接的搜索空间大、耗费时间长、对计算环境要求高等问题，给出一种将网格技术应用于药物分子对接的方案。基于遗传算法多种群竞争机制的对接演化模型GasDock，以信息熵控制空间的收缩，增强进化的目的性，提高对接效率。提出局部类树型结构及结点失效的容错机制，提高了精细药物分子对接任务的效率及容错性。测试结果证明了精细药物分子对接与网格技术相结合的合理性和有效性。

关键词: 分子对接, 配体, 容错机制, 信息熵

Abstract: This paper presents a solution of medicine molecular docking combined with grid techniques to solve problems such as too big searching space, too much docking time and too complicated computing environment. Based on GAsDock——a docking evolvement model for multi-population competition mechanism of GA, and uses informational entropy, this paper controls the space narrowing, improves the evolutional reasonability and docking efficiency. Then local tree-structure and error-tolerance mechanism are provided. The docking time is reduced and the grid resources are used more efficiently. Text results show that the combination of refined medicine molecular docking design and grid techniques are reasonable and efficient.

Key words: molecule docking, ligand, error-tolerance mechanism, informational entropy

中图分类号: 

• TP391