摘要
比较分子场分析方法 ( Co MFA)是目前在三维定量构效关系 ( 3D- QSAR)中应用最为广泛的方法之一。但传统的比较分子场分析方法在具体的实现过程中还存在着一些缺陷和不足 ,包括分子场势能函数的选择 ,活性构象的确定 ,分子的叠合以及分子场变量的选取等等。本文结合我们科研组的工作 ,就近几年Co MFA方法的最新进展做了较为详细的阐述 ,同时对 Co
Comparative molecular field analysis (CoMFA) may be the most widely used technique in three-dimensional quantitative structure-activity relationships. But the conventional CoMFA exists some defects, including the selection of potential function of molecular field, the determination of bioactive conformers, the molecular alignment and the selection of variable of molecular fields, etc. In this paper, the recent progress in CoMFA, as well as some research work in our lab are introduced. With these improvements, CoMFA will play more important role in computer aided drug design.
出处
《化学进展》
SCIE
CAS
CSCD
2001年第6期436-440,共5页
Progress in Chemistry
基金
国家自然科学基金资助项目
