The role of waters is of great interest to understand ligand-protein binding interaction, therefore to facilitate compound design in structure-based drug discovery. HydroSite, which has been developed at Pfizer, is our in-house enabled technology that identifies hydration sites and calculates enthalpy and entropy values for identified waters in protein binding pockets. It allows compound designers to identify likely hydration sites in protein binding pocket and to assess the potential impact of replacing those waters by ligand atoms. In this presentation, we’ll introduce methods and validations for HydroSite and illustrate its usages for compound design.

Water’s role in compound design for drug discovery

249th National Meeting (2015)

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