SAR/QSAR study of fluorine containing pesticides II - Analysis by 3D-SAR/QSAR methods

In order to further understand the dependence of bioactivities on the struc ture of new fluorine-containing pesticidal compounds to build up significan t ligand - receptor models, and to find out the pharmacophores of these ana logues, 3D - QSAR analyses have been carried out with DISCO, CoMFA and Leap frog approaches on the basis of our previous classical QSAR study. Firstly, the compounds were classified according to their structures. Then each cla ss was analyzed by CoMFA. Based on the results of class I compounds some ne w structures were designed and the other good QSAR models were used as a ba sis for the optimization of structures. The bioactivities of the new design ed structures were predicted.