环境污染物分子结构与毒性关系专家系统

基金项目:

国家自然科学基金资助项目.

详细信息

A Study of the QSAR (Quantitative Structural Activity Relationship) on Enviromental Pollution Using an Expert System

1. Department of Computer Science, Beijing Polytechnic University, 100022;
2. Research Center for Eco-environmental Sciences, Chinese Academy of Sciences, 100085

摘要: 介绍了用于环境污染物结构毒性关系研究的软件,做为软件性能的检验,也进行了62种氮杂环芳胺及其致变活性关系的实例研究。发现:专家系统应用近于自然语言的规则形式易于表达特殊分子结构对毒性有明显激活或抑活效应的知识,而此种作用是难于用数值描述的。专家系统不失为环境污染物构效关系的良好模式之一。
- 专家系统 /
- 氮杂环芳胺 /
- 致变活性
Abstract: In this paper, an expert software system for the study of the QSAR on environmental pollution is introduced.The case study of the QSAR of 62 heterocyclic amines has been carried out.To test the functionality of the software,the results of the study show that,using logical rules,the expert system is able to determine the enhanced or inhibited effects of particular molecular structures;however,those effects are very difficult to determine as numerical values.Thus,in some cases,the expert system is a better QSAR model than the traditional numerical value models.
- expert system /
- heterocyclic amines /
- QSAR(Quantitative Structural Activity Relationship)