药物分子对接中的构象搜索策略

药物分子对接设计是大规模数据库筛选的理想途径。本文在介绍分子对接理论的基础上，建立了一个数学规划模型，将分子对接中的构象搜索转化为约束极小化问题，并采用带有空间收缩的小种群遗传算法进行求解。在遗传算法中还引入了信息熵的概念，用熵控制各种群搜索空间的收缩。本方法用种群的多样性避免了遗传进化的早熟现象，以空间收缩尺度作为停机判据，有效地控制了算法的收敛。在多种群进化机制上，采用小种群策略，极大程度地减少了计算量，提高了分子对接的效率。实例表明本方法适用于药物分子对接设计。

Drug molecular docking design based on optimal conformation search

The basic theory of drug molecular docking design is first briefly described,then an optimal conformation searchapproach to the rigid receptor and flexible ligand docking problem is presented.The conformation searching process in mo-lecular docking is modeled as an optimization problem with multiple constraints,and a new iteration scheme in conjunctionwith multi-population genetic strategy and an entropy-based searching technique is developed to solve the optimization prob-lem.The elitist maintaining strategy and efficient convergent rule are used to ensure rapid and steady convergence of theglobal solution.The application in molecular docking is given to demonstrate simplify and effectiveness of the proposed doc-king method.