An Evolvement-based Genetic Algorithm for Computer-aided Molecular Docking
Ling Kang, Zhao Xiao-yu, Xi Chen, Wang Xicheng, Jane W. Z. Lu, Andrew Y. T. Leung, Vai Pan Iu, Kai Meng Mok · AIP conference proceedings · 2010
Species dynamics model is introduced into the genetic algorithm to reflect the true state of evolution. An adaptive evolution algorithm is developed. In the algorithm, an adaptive strategy is used to overcome the difficulty of confirming the crossover and mutation probabilities. Small population strategy and optimal strategy ensure the diversity of the populations. Numerical results show that introducing species dynamics model can improve the efficiency of the algorithm. Based on the genetic algorithm, a new molecular docking program is developed. Docking result indicates that the algorithm can effectively solve the molecular docking problem.