CoMFA Study On A-(Substituted Phenoxy Acetoxy) Alkyl Phosphonates

QSAR (Quantitative Structure and Activity Relationship) is very important for discovering new drugs, when the exact structure of the receptor is unclear.In this paper, CoMFA ,a kind of 3D-QSAR approach, and it's package of extensions "Advanced CoMFA" are introduced in details. "Advanced CoMFA", which includs "database alignment", "Region focusing", "Optimizing QSAR", etc, is very useful to help us build and optimize our CoMFA model, and more, creat a mass of new structures (may be over thousands) and predict the corresponding target properties. How can the techniques mentioned above be used to build the CoMFA model was discussed in detail.To further explore the comprehensive structure-activity relationship of the a— (substituted phenoxy acetoxy) alkyl phosphonates and seek molecules with superior property, the CoMFA studies are performed. In this process, we also used several facilities in Advanced CoMFA, with their help, we obtained the CoMFA model faster and better. And then, based on the model, we designed 5120 candidate structures, got the corresponding biological potencies. This study offered the chemists a possible direction.