基于靶标结构的环肽分子计算设计

王凡灏, 来鲁华, 张长胜

Target structure based computational design of cyclic peptides

Fanhao WANG, Luhua LAI, Changsheng ZHANG

图3 基于靶标结构的环肽设计算法 （a）基于分子对接的虚拟筛选算法；（b）基于分子动力学模拟的理性设计算法；（c）从头设计算法；（d）跨膜环肽分子的设计算法

Fig. 3 Overview of computational methods for target structure based cyclic peptide design (a) Virtual screening algorithms based on molecular docking; (b) Rational design algorithms based on molecular dynamics simulation; (c) De novo design algorithms;(d) Design algorithms for transmembrane cyclic peptides