Displacing crystallographic water molecules with Spark
Spark was used to carry out a water displacement experiment, starting from the published X-ray crystal structure of a selective inhibitor of Bruton’s tyrosine kinase (Btk). Spark was able to displace the water molecule bridging the interaction between the inhibitor and the P-loop backbone residues of Btk, correctly identifying the same alternative bicyclic indazole fragments found in the original publication which makes a direct interaction with the protein. The availability of a sufficiently diverse source of reagents was crucial in demonstrating the feasibility of this approach.
http://www.cresset-group.com/wp-content/uploads/2015/10/Displacing-crystallographic-water-molecules-with-Spark.pdf