The binding rate to human plasma protein for 70 diverse drugs was modeled using the descriptors calculated from the molecular structure along with a quantitative structure-activity relationship (QSAR) technique. The heuristic method (HM) and support vector machine (SVM) were utilized to construct the linear and nonlinear prediction models, leading to a good cross-validation correlation coefficient Rcv2 of 0.80 and 0.82, respectively. By comparison the stability with prediction ability of the models, it was found that support vector machine was a good method for predicting the binding rate of drug to human plasma protein.
|Number of pages
|Acta Chimica Sinica
|Published - 2006
- Binding rate to human plasma protein
- Heuristic method
- Quantitative structure-activity relationship
- Support vector machine