In this paper,CoMFA studies were performed on a set of α-(substituted phenoxy acetoxy)alkyl phosphonates.On the basis of the 60 molecules and with the help of ’optimizing QSAR’,Nut only not only built model,Which a...In this paper,CoMFA studies were performed on a set of α-(substituted phenoxy acetoxy)alkyl phosphonates.On the basis of the 60 molecules and with the help of ’optimizing QSAR’,Nut only not only built model,Which a good CoMFA model,which with the conventional r^2 and crossvalidated coefficient(q^2) up to 0.94 and 0.82,but also 5120 new structures and their predicted activities were obtained.This work provided a potential direction for the further synthesis.展开更多
文摘In this paper,CoMFA studies were performed on a set of α-(substituted phenoxy acetoxy)alkyl phosphonates.On the basis of the 60 molecules and with the help of ’optimizing QSAR’,Nut only not only built model,Which a good CoMFA model,which with the conventional r^2 and crossvalidated coefficient(q^2) up to 0.94 and 0.82,but also 5120 new structures and their predicted activities were obtained.This work provided a potential direction for the further synthesis.
