Identification of new potent GPR119 agonists by combining virtual screening and combinatorial chemistry

…, U Lessel, A Beller, T Isambert, C Hoenke…

Index: Wellenzohn, Bernd; Lessel, Uta; Beller, Andreas; Isambert, Timo; Hoenke, Christoph; Nosse, Bernd Journal of Medicinal Chemistry, 2012 , vol. 55, # 24 p. 11031 - 11041

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Citation Number: 20

Abstract

Virtual screening in a huge collection of virtual combinatorial libraries has led to the identification of two new structural classes of GPR119 agonists with submicromolar in vitro potencies. Herein, we describe the virtual screening process involving feature trees fragment space searches followed by a 3D postprocessing step. The in silico findings were then filtered and prioritized, and finally, combinatorial libraries of target molecules were ...