SZMAP (solvent-zap-map, OpenEye Scientific Software) has been used to compute thermodynamic parameters for the interaction of an explicit water molecule probe with a series of ligand binding sites. The orientations (and positions) of the probe have been sampled within a Poisson-Boltzmann solvent environment.  While SZMAP can map out the hydrophobic and hydrophilic regions of protein pockets, we have also identified a single, physics-based SZMAP descriptor which accurately predicts which waters in holo protein structures are likely to be displaced by a ligand.  The program has also been made easily accessible to AstraZeneca computational chemists through a web application.

Crystallographic waters: To displace or not to displace?

245th National Meeting (2013)

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