计算机辅助药物设计在药物合成中的应用

The application of the Computer Aided Drug Design in drugs synthesis

计算机辅助药物设计方法(CADD)是药物分子设计的基础。从20世纪60年代构效关系方法(QSAR)提出以后,经过40多年的努力和探索,CADD方法已经发展成为一门完善和新兴的研究领域。计算机辅助药物设计是应用量子力学、分子动力学、构效关系等基础理论数据研究药物对酶、受体等作用的药效模型,从而达到药物设计之目的。计算机辅助药物设计方法(CADD)大体可以分为三类:基于小分子的药物分子设计方法;基于受体结构的药物分子设计方法;计算组合方法。计算机辅助药物设计是研究与开发新药的一种崭新技术,它大大加快了新药设计的速度,节省了创制新药工作的人力和物力,使药物学家能够以理论作指导,有目的地开发新药。

The method of Computer Aided Drug Design （CADD） was the basis of drugs molecule design which was proposed in 1960. During the last 40 years,the CADD method has been widely applied as a burgeoning and potential research area. The aim of CADD is to design drug according to the pharmic model between the drugs and the enzyme or receptor which is applied the quantum mechanics,molecular dynamics,and quantitative structure--activity relationship. The CADD includes three methods：method basing on the ligand, method basing on the receptor,and combinatorial chemistry method. The C ADD is a new technology to research drug which can accelerate the speed of drug design,economize the manpower and material resources.