Title:Receptor-based 3D-QSAR in Drug Design: Methods and Applications in Kinase Studies
Volume: 16
Issue: 13
Author(s): Cheng Fang and Zhiyan Xiao
Affiliation:
Keywords:
Receptor-based 3D-QSAR, Molecular descriptors, Molecular alignments, Kinase inhibitors.
Abstract: Receptor-based 3D-QSAR strategy represents a superior integration of structure-based drug
design (SBDD) and three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis.
It combines the accurate prediction of ligand poses by the SBDD approach with the good predictability
and interpretability of statistical models derived from the 3D-QSAR approach. Extensive efforts
have been devoted to the development of receptor-based 3D-QSAR methods and two alternative
approaches have been exploited. One associates with computing the binding interactions between a receptor
and a ligand to generate structure-based descriptors for QSAR analyses. The other concerns the application of various
docking protocols to generate optimal ligand poses so as to provide reliable molecular alignments for the conventional
3D-QSAR operations. This review highlights new concepts and methodologies recently developed in the field of receptorbased
3D-QSAR, and in particular, covers its application in kinase studies.
