Water plays a critical role in biology and is an integral part of ligand-receptor binding thermodynamics. We have made considerable progress in recent years to accurately describe molecular solvation using the program WaterMap. Here, we present our most recent advances in developing a unified scoring function that includes WaterMap energies. In addition, we show that including WaterMap into the docking procedure improves virtual screening results. Furthermore, we describe how WaterMap can be used to directly compare the solvation of similar ligands, both in terms of solvent displacement and solvent rearrangement. The findings presented here shed light on the molecular basis of the hydrophobic effect and other aspects of ligand-receptor molecular recognition.

Advances in the treatment of explicit solvent for understanding SAR and computing binding energies

244th National Meeting (2012)

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