遗传算法在计算机辅助药物分子设计中的应用

Applications of Genetic Algorithms to Computer-Aided Drug Design

作为一种重要的启发式优化算法 ,遗传算法在计算机辅助药物分子设计中得到了广泛的应用。本文介绍了遗传算法的基本概念以及工作原理 ,同时结合作者科研组的工作 ,就遗传算法在定量构效关系、构象分析、药效团模拟。

As an important heuristic optimization algorithm, genetic algorithm (GA) has been widely applied in computer aided drug design (CADD). In this paper, the basic concept and mechanism of GA were introduced. Moreover, combining the research work in authors′ group, the applications of GA in quantitative structure activity relationship, conformational analysis, pharmacophore modeling, molecular docking and virtual combinatorial chemistry, were reviewed.