Classification of the carcinogenicity of N-nitroso compounds based on support vector machines and linear discriminant analysis.

The support vector machine (SVM), as a novel type of learning machine, was used to develop a classification model of carcinogenic properties of 148 N-nitroso compounds. The seven descriptors calculated solely from the molecular structures of compounds selected by forward stepwise linear discriminant analysis (LDA) were used as inputs of the SVM model. The obtained results confirmed the discriminative capacity of the calculated descriptors. The result of SVM (total accuracy of 95.2%) is better than that of LDA (total accuracy of 89.8%).