Author: György M. Keserű

How Are Fragments Optimized? A Retrospective Analysis of 145 Fragment Optimizations

Feb 25, 2013 - Publication
Fragment optimizations in nearly 150 fragment based drug discovery programs reported in the literature during the past fifteen years were investigated. By analyzing physicochemical proper…

Virtual Fragment Docking by Glide: a Validation Study on 190 Protein-Fragment Complexes

May 11, 2010 - Publication
The docking accuracy of Glide was evaluated using 16 different docking protocols on 190 protein−fragment complexes representing 78 targets. Standard precision docking (Glide SP) based p…
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GPCR fragment design: A case study of using drug discovery tools at mcule.com

May 22, 2012 - Poster
G-protein-coupled receptors (GPCR) are attractive drug targets as their dysfunction can be associated with a large number of diseases. Several class “A” GPCR crystal structure…