The QSAR research on HCV replication inhibitors

Recently,a database including 60substituted pyrimidines as HCV replication(replicase)inhibitors with diversified structures was built,in which 46compounds randomly selected as the training set and the rest as the test set.In all,646molecular indices were regressed by multiple liner regression(MLR)and principle component analysis(PCA)methods.As a result,the stepwise and forward regression analysis were the optimum methods,presenting a statistics result of training set R2=0.827,test set R2=0.850,which can directly reflect the main factors affecting activities of the molecules.The model is helpful for the further researching and development of new efficient HCV replication inhibitors.