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Dr. Marc Nazaré, Dr. Hans Matter, Dr. David W. Will, Dr. Michael Wagner, Dr. Matthias Urmann, Dr. Jörg Czech, Dr. Herman Schreuder, Dr. Armin Bauer, Dr. Kurt Ritter and Dr. Volkmar Wehner Fragment Deconstruction of Small, Potent Factor Xa Inhibitors: Exploring the Superadditivity Energetics of Fragment Linking in Protein–Ligand Complexes Angewandte Chemie International Edition 51

Version of Record online: 21 DEC 2011 | DOI: 10.1002/anie.201107091

Thumbnail image of graphical abstract

More than just the sum of its parts: The superadditivity effect of fragment linking on ΔG was quantified by deconstructing two fXa inhibitors with congeneric fragments, but different linkers. By connecting both fragments with a single bond, a high linker contribution ΔGlink of −14.0 kJ mol−1 results, which corresponds to an improvement in affinity by around 2.5 orders of magnitude relative to the sum of fragment ΔG values (see picture).

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