Identification of non-lipid LPA 3 antagonists by virtual screening

…, R Tsukahara, Y Fujiwara, J Liu, DH Perygin…

Index: Fells, James I.; Tsukahara, Ryoko; Fujiwara, Yuko; Liu, Jianxiong; Perygin, Donna H.; Osborne, Daniel A.; Tigyi, Gabor; Parrill, Abby L. Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 11 p. 6207 - 6217

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Citation Number: 29

Abstract

In the present study, we utilized virtual screening to identify LPA3 antagonists. We have developed a three-point structure-based pharmacophore model based on known LPA3 antagonists. This model was used to mine the NCI database. Docking, pharmacophore development, and database mining produced new, non-lipid leads. Experimental testing of seven computationally selected pharmacophore hits produced one potentiator and three ...