The multiple roles of computational chemistry in fragment-based drug design

  title={The multiple roles of computational chemistry in fragment-based drug design},
  author={Richard Law and Oliver Barker and John J. Barker and Thomas Hesterkamp and Robert Godemann and Ole Andersen and Tara Fryatt and Steve Courtney and Dave Hallett and Mark Whittaker},
  journal={Journal of computer-aided molecular design},
  volume={23 8},
Fragment-based drug discovery (FBDD) represents a change in strategy from the screening of molecules with higher molecular weights and physical properties more akin to fully drug-like compounds, to the screening of smaller, less complex molecules. This is because it has been recognised that fragment hit molecules can be efficiently grown and optimised into leads, particularly after the binding mode to the target protein has been first determined by 3D structural elucidation, e.g. by NMR or X… CONTINUE READING


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