Research Progress and Application in the Several QSAR Modeling Method

Quantitative structure-activity relationship of the design and development of new drugs,toxicity evaluation and prediction of toxic environment plays a role.This paper briefly described several QSAR modeling methods: multiple linear regression,principal component analysis,partial least squares,artificial neural network and support vector machine,and that several different modeling methods for the application in practice.It showed that the PLS and ANN were excellent modeling methods,predictive capability was very good,SVM modeling through structural risk minimization principle,to effectively minimized the risks expectations that the model prediction had improved significantly,and the environmental toxicology evaluation and prediction had broad application prospects.