粒子群优化算法在定量结构活性相关性研究中的应用

The application of particle swarm optimization algorithm to QSARs

粒子群优化(PSO)算法是一种新兴的优化技术,该算法简单易实现,可调参数少,已广泛应用于许多研究领域,但PSO在化学中的应用还非常少.介绍了粒子群优化算法和改进的离散粒子群优化算法的基本原理,同时结合作者科研组的工作,将其在化学构效关系研究中的应用给予简述.

Particle swarm optimization (PSO) algorithm is a new optimization technique.The advantages of PSO are that PSO is easy to implement and there are few parameters to adjust.PSO has been successfully applied in many areas. To our knowledge,there were few reports concerning the application of PSO in quantitative structure-activity relationships(QSARs).The basic principles of PSO and the modified PSO are introduced in this paper.Moreover,combinied with the research work in authors′group,the appliations of PSO to QSARs are reviewed.