"Abstract—In this investigation, the CoMFA and CoMSIA in the
three-dimensional quantitative structure-activity relationship (3DQSAR) studies were implemented to search for the pharmacophore
features in each target receptor. QSAR pharmacophores hypothesis
models were made from a series of ligands by their activity values.
Besides, we made use of the docking strategy between the structures
of each PPARs subtype. Eventually, selectivity factor is employed
for us to search new drugs. By means of taking advantage of the
results of 3D-QSAR studies and docking strategy, we search out the
specific drugs fitting the two PPAR subtypes but repelling the other
PPAR subtype effectively and selectively. "
IEEE/ACM Transactions on Computational Biology and Bioinformatics