基于演化设计的遗传算法在分子对接中的应用

Evolvement-based genetic algorithm for molecular docking

将自然界的物种动态模型引入到遗传算法当中,反映出物种的真实进化状态,开发了基于演化设计的遗传算法。算法采用自适应策略克服了确定交叉和变异概率值的问题,利用小种群策略和最优保留策略保证了种群的多样性,改善了算法的寻优能力,进而提高了计算效率。运用该遗传算法求解分子对接优化模型,给出基于演化设计的分子对接程序。对接实例表明,算法能有效应用于分子对接问题中。

Species dynamics model is introduced into the genetic algorithm to reflect the true state of evolution.An evolve- ment-based genetic algorithm is developed.In the algorithm, an adaptive strategy is used to overcome the difficulty of con- firming the crossover and mutation probabilities.Small population strategy and optimal strategy ensure the diversity of the populations and improve the efficiency of the algorithm.Based on the genetic algorithm,a new molecular docking program is developed.Docking results show that the algorithm can effectively solve the molecular docking problem.