三维定量构效关系最新研究进展

The Latest Research Development of Three Dimensional Quantitative Structure activity Relationships

在简要回顾了经典的Ｈａｎｓｃｈ方法的基础上，重点讨论了４种典型的３Ｄ－ＱＳＡＲ方法，即分子形状分析（ＭＳＡ）、距离几何学方法（ＤＧ）、比较分子力场分析（ＣＯＭＦＡ）和假想活性位点阵（ＨＡＳＬ）的基本原理。

Based on the classical Hansch method,discusses the basic principles of four types of typical 3D QSAR methods are discussed,namely,molecular shape Analysis(MSA),distance geometry 3D QSAR(DG),comparative of molecular fields (CMFA) and hypothetical active site lattice(HASL).The principle and application of neural networks in 3D QSAR are detailed.