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Receptor-based 3D-QSAR in Drug Design: Methods and Applications in Kinase Studies

[ Vol. 16 , Issue. 13 ]

Author(s):

Cheng Fang and Zhiyan Xiao   Pages 1463 - 1477 ( 15 )

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.

Keywords:

Receptor-based 3D-QSAR, Molecular descriptors, Molecular alignments, Kinase inhibitors.

Affiliation:

Institute of Materia Medica, Nan Wei Road 2A, Beijing 100050, China

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