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Water plays a key role in the binding of small molecules to proteins and thus, for drug design, it is critical to have a clear understanding of active site water networks. Molecular dynamics simulations coupled with clustering and statistical thermodynamics allow for the prediction of the enthalpy, entropy and free energy of binding site waters. The energetics of these waters provide information on the druggability of the site and the locations of 'hot spots' which can be targeted in virtualdoi:10.5281/zenodo.32668 fatcat:7isl2fkopvbzzichcol5cw3axq