Acta Chim. Sin.

A three-dimensional pharmacophore of epidermal growth factor receptor tyrosine kinase inhibitors was obtained based upon 3D-QSAR of a series of these inhibitors. The result was accordant with the pharmacophore model given by the scientists at Novartis. The pharmacophore included a hydrogen bond receptor, a hydrogen bond donor, a hydrophobic area and a phenyl ring with a chlorine or a bromine atom. This pharmacophore is very useful for clarifying the structure-activity relationships of EGFR tyrosine kinase inhibitors. Some lead compounds may be acquired through dime-dimensional database searching.A three-dimensional pharmacophore of epidermal growth factor receptor tyrosine kinase inhibitors was obtained based upon 3D-QSAR of a series of these inhibitors. The result was accordant with the pharmacophore model given by the scientists at Novartis. The pharmacophore included a hydrogen bond receptor, a hydrogen bond donor, a hydrophobic area and a phenyl ring with a chlorine or a bromine atom. This pharmacophore is very useful for clarifying the structure-activity relationships of EGFR tyrosine kinase inhibitors. Some lead compounds may be acquired through dime-dimensional database searching