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Keywords:

  • additivity;
  • drug discovery;
  • fragment linking;
  • molecular recognition;
  • noncovalent interactions
Thumbnail image of graphical abstract

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.