摘要
定量构效关系(QSAR)是化学品安全评价中有用的工具之一。本文叙述它的应用背景、基本原理、学科历史进展、概念模型、数学模型和算法,着重介绍作者开发的实用量子化学计算程序包,用以产生分子结构参数,所建立的化学物质毒性数据库可用来获取大量生物活性数据,还可用模式识别程序包构筑构效定量关系。本文对其研究前景也作了叙述。
QSAR is a useful means in safety assessmem of chemicals. This article describes its application background, fundamental principles, evolution, conception model, mathematical model and algorithm, from which the author and his assitants have developed a software package of applied quantum chemistry with a purpose of producingthe molecular structure descriptors. In the software a chemical substance toxicity database has been carried out so as to acquire lots and lots of biological activity data of chemicals, and in order to set up the relationship between molecular structure and' its biological activity, a pattern recognition software has been applied. Finally, the perspective of QSAR research in environmental chemistry hasbeen discussed in this article.
出处
《环境科学》
EI
CAS
CSSCI
CSCD
北大核心
1990年第2期62-67,共6页
Environmental Science
基金
国家科学技术委员会和中国科学院的资助
