定量构效关系（QSAR）范式——从汉斯奇时代到新千年

Quantitative structure-activity relationship (QSAR) paradigm--Hansch era to new millennium.

作者信息

Debnath A K

机构信息

Lindsley F. Kimball Research Institute of The New York Blood Center, 310 E 67(th) Street, New York, NY 10021, USA.

出版信息

Mini Rev Med Chem. 2001 Jul;1(2):187-95. doi: 10.2174/1389557013407061.

DOI:10.2174/1389557013407061

PMID:12369983

Abstract

The analysis of structure-activity relationships started probably more than hundred years ago but the concept of quantitatively correlating physicochemical properties of molecules with their biological activities, termed as quantitative structure-activity relationship (QSAR), was initiated by Corwin Hansch and his groups in early 1960. Many new methods have emerged since then. The concept evolved from 2D QSAR to 3D QSAR and lately another dimension (4D QSAR) has been added. This evolution is briefly reviewed here.

摘要

结构-活性关系的分析可能始于一百多年前，但将分子的物理化学性质与其生物活性进行定量关联的概念，即定量构效关系（QSAR），是由科温·汉斯奇及其团队在20世纪60年代初提出的。从那时起，出现了许多新方法。这一概念从二维QSAR发展到三维QSAR，最近又增加了另一个维度（四维QSAR）。在此简要回顾这一发展历程。