分子构象与药物分子设计

Conformation of Molecule and Rational Drug Molecular Design

分子构象与分子生物活性有着密切的关系,通过研究分子的构效关系,可以有效避免或缓解繁复的实验研究过程,分子构象识别与分析已成为分子设计的重要研究内容。本文对分子构象在药物分子设计中的作用做了介绍,针对计算机辅助药物设计中受体与配体分子构象的识别过程,进行了分类和阐述,最后就其中存在的问题进行了展望。

The conformation of molecule and its bioactivity were introduced, in which the effect of conformation on rational drug molecular design were emphasized. The method and theory of rational drug molecular design by computer was concerned.