Molecules love to crystallise with water. The adaptive hydrogen bonding networks we see in small molecule lattices are frequently a thing of beauty. However, the technical analysis of such networks can be daunting. It is also challenging to predict whether a molecule is likely to form a hydrate in the crystalline form and, if so, how stable such a form would be. We can also apply the analysis of hydration in small molecule lattices to protein-ligand systems. Many of the water patterns are common in macromolecular and small molecule systems and we are teased with the seductive possibility of using our knowledge derived from the water molecules placed in small molecule structures to help understand the affinity and solubility of drug molecules. This presentation, timed to coincide with the 50th anniversary of the Cambridge Structural Database will demonstrate how we can efficiently analyse hydrated structures and use this information in drug discovery and development.

Insights into hydration propensity from systematic analyses of water in crystal structures

249th National Meeting (2015)

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