化合物致突变/致癌活性自动检测的研究

Computerized automatic detection of mutagenicity carcinogenicity of chemicals

本文阐述如何利用电子计算机对生物学试验所提供的信息进行构效分析,预测化合物的致突变/致癌活性。介绍采用分子结构片段为结构参数的方法所建立的(化学)结构—(生物学)活性相关分析的 SARA 系统,找出化合物生物活性与其内部结构关系规律,实现在生物学检测基础上的计算机预测,从而使 SARA 系统预溯化合物致突变/致癌活性的辅助手段。

This paper describes a method for computerized detection of mutagenicity/carcinogenicity of chemicals and its program implementation-SARA(Structure Activity Relationship Analysis)system, which,through statistic process,establishes a qauntitatlve relationship between the chemical struc- ture fragments and its mutagenicity/carcinogenicity,and is thus able to predict the mutagenicity/ carcinogenicity of a candidate chemical,and to offer good assistance to systematic detection of che- mical activities.