Receptor-dependent QSAR methods
Xialan Dong, Weifan Zheng · 2013
Quantitative structure–activity relationship (QSAR) techniques can be classified into receptor-independent and receptor-dependent (RD-QSAR) groups. In this chapter, we first review a few RD-QSAR methods, and then focus on two distinct RD-QSAR techniques based on the intuitive concept of structure-based pharmacophore and pharmacophore key descriptors. The alignment-dependent method employs docking tools to generate the ligand-binding poses, which form the basis for a multiconformation/multipose QSAR method. On the other hand, the alignment-free RD-QSAR technique uses pharmacophore key descriptors generated by comparing ligand pharmacophore patterns with those of the binding pocket. Both techniques have been successfully applied to analyze several QSAR datasets. We conclude that RD-QSAR techniques will play more important roles in QSAR modeling when increasing numbers of 3D structures of important biological targets become available.