There is significant interest in understanding the behavior of water molecules as it relates to ligand-receptor interactions. In specific cases, ambiguous and counterintuitive SAR seems to be linked to solvent effects. Ligand affinity and specificity appear to be influenced by the action of water molecules on the solvated ligand-receptor complex. As such, a deeper analysis of solvent effects would expose potential ligand design opportunities that were previously not conceivable. Here we report the application of the 3D Reference Interaction Site Model (3D-RISM)  as a potential method to account for such solvent effects.

Application of 3D-RISM to water placement and scoring

251st National Meeting (2016)

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