In silico prediction of environmental carcinogens and non-carcinogens
Haiying Liu · 2008
The establishment of in silico model for predicting environmental carcinogens and non-carcinogens is helpful for the environmental risk evaluation.A dataset composed of 3 780 diverse compounds was built,in which 3 024 compounds are randomly selected as the training set,and the rest 756 compounds as the test set.A stepwise discriminant analysis(SDA) and a principal component analysis(PCA) methods were applied,resulting in several reliable quantitative structure-activity relationships(QSAR)-based models.The accuracies for non-carcinogens in the training set is 86.0% and for the possible carcinogens is 88.0%;while the PCA obtains the accuracies for the non-and possible carcinogens are 74.2% and 73.1%,respectively.The results showed that the SDA is superior to the PCA for the investigated data.The obtained results should be helpful for environmental safety evaluation.