There is an abundance of literature describing various methods for computationally evaluating water in protein active sites, perhaps not surprising given that aqueous solvation is an essential component of the binding free energy of small molecules to their protein targets. Our goal is to understand when and how water site mapping tools can be used prospectively to aid structure based drug design for pharmaceutical targets. Beyond predicting crystallographically observed waters, we would like to evaluate the ability of these methods to help generate design ideas, as well as prioritize potential growth vectors and functional groups for structurally enabled drug discovery programs.  Observations using water site mapping tools applied to test systems, which include drug targets explored at GlaxoSmithKline, will be presented.

Water water everywhere but not a drop to drink: The use of water site mapping tools for structure-based drug design

244th National Meeting (2012)

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