Shamsipur Mojtaba, Zare-Shahabadi Vali, Hemmateenejad Bahram, Akhond Morteza
Department of Chemistry, Razi University, Kermanshah, Iran.
Anal Chim Acta. 2009 Jul 30;646(1-2):39-46. doi: 10.1016/j.aca.2009.05.005. Epub 2009 May 12.
A novel approach for the use of external memory in ant colony optimization strategy for solving descriptor selection problem in quantitative structure-activity/property relationship studies is described. In this approach, several ant colony system algorithms are run to build an external memory containing a number of elite ants. In the next step, all of the elite ants in the external memory are allowed to update the pheromones. Then the external memory is emptied and the updated pheromones are used again, by several ant colony system algorithms to build a new external memory. These steps are iteratively run for certain number of iterations. At the end, the memory will be containing several top solutions to the problem. The proposed approach was applied to solving variable selection problem in quantitative structure-activity/property relationship studies of rate constants of o-methylation of 36 phenol derivatives and activities of 31 antifilarial antimycin compounds, for which the obtained results revealed that both the speed and the solution quality are improved compared to conventional ant colony system algorithms.
本文描述了一种在蚁群优化策略中使用外部记忆来解决定量构效/构性关系研究中描述符选择问题的新方法。在这种方法中，运行多个蚁群系统算法来构建一个包含许多精英蚂蚁的外部记忆。下一步，允许外部记忆中的所有精英蚂蚁更新信息素。然后清空外部记忆，并再次使用更新后的信息素，通过多个蚁群系统算法构建一个新的外部记忆。这些步骤迭代运行一定次数。最后，记忆中将包含该问题的几个最优解。将该方法应用于解决36种苯酚衍生物邻甲基化反应速率常数和31种抗丝虫抗霉素化合物活性的定量构效/构性关系研究中的变量选择问题，所得结果表明，与传统蚁群系统算法相比，该方法的速度和求解质量均有所提高。
