title: Receptor-based 3D-QSAR in Drug Design: Methods and Applications in Kinase Studies.
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.
authors.forename: Cheng
authors.initials: C
authors.lastname: Fang
authors.affiliation: Institute of Materia Medica, Nan Wei Road 2A, Beijing 100050, China. xiaoz@imm.ac.cn.
authors.forename: Zhiyan
authors.initials: Z
authors.lastname: Xiao
mesh_terms: D015195:Drug Design; D006801:Humans; D008024:Ligands; D010770:Phosphotransferases / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D047428:Protein Kinase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory
chemical_list: D008024:Ligands; D047428:Protein Kinase Inhibitors; D010770:Phosphotransferases