Relationship between anticancer activity and molecular structure of paclitaxel analogues
Xihua Du · Zhongcaoyao · 2011
Objective To develop a new generation of anticancer drugs of paclitaxel,the quantitative structure-anticancer activity(PIDact) relationship(QSAR) of paclitaxel analogues was studied.Methods Based on the electrotopological state index and electronegativity distance vector,the QSAR model was developed by Leaps-Bounds regression(best subset,LBR),and was validated using cross and external-validation.PIDact values of ten external validation were predicted by the QSAR model built from the training set with 43 paclitaxel analogues.Results The model had higher calibrated correlation coefficient and LOO(leave-one-out) validated correlation coefficient.Conclusion The model has estimated ability and good stability,and the training set model has good predictive ability.