Inside Back Cover: Fragment Deconstruction of Small, Potent Factor Xa Inhibitors: Exploring the Superadditivity Energetics of Fragment Linking in Protein–Ligand Complexes (Angew. Chem. Int. Ed. 4/2012)

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Abstract

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The superadditivity of fragment linking on affinities was quantified by systematic deconstruction of a fXa inhibitor. In their Communication on page 905 ff., M. Nazaré, H. Matter, and co-workers show that by connecting two fragments with a single bond, a linker contribution of −14.0 kJ mol−1 results, which corresponds to an affinity improvement of about 2.5 orders of magnitude relative to the sum of fragment affinities.

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