Dunn W J, Wold S
J Chem Inf Comput Sci. 1981 Feb;21(1):8-13. doi: 10.1021/ci00029a003.
The ability to predict the toxic responses of potential environmental pollutants on the basis of their physiochemical properties has many advantages. Pattern recognition methods can be used to predict such pharmacological properties. In this report the SIMCA method of pattern recognition is used to predict the carcinogenicity of N-nitroso compounds, and the advantages of this method of pattern recognition in such applications are discussed.
基于潜在环境污染物的物理化学性质预测其毒性反应具有诸多优势。模式识别方法可用于预测此类药理性质。在本报告中，模式识别的SIMCA方法被用于预测N-亚硝基化合物的致癌性，并讨论了这种模式识别方法在此类应用中的优势。
