通过计算机自动化结构评估程序预测毒性。
Predicting toxicity through a computer automated structure evaluation program.
作者信息
Klopman G
出版信息
Environ Health Perspect. 1985 Sep;61:269-74. doi: 10.1289/ehp.8561269.
Abstract
The computer automated structure evaluation program (CASE) has been extended to perform automatic quantitative structure-activity relationships (QSAR). Applications include the carcinogenicity of polycyclic aromatic hydrocarbons and of N-nitrosamines. Agreement with experiment is satisfactory.
摘要
计算机自动化结构评估程序（CASE）已得到扩展，可用于执行自动定量构效关系（QSAR）。应用包括多环芳烃和N-亚硝胺的致癌性。与实验结果的吻合度令人满意。
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