 Computational solvent mapping is a powerful tool to understand interactions
between proteins and solvent molecules. It docks small organic molecules on a protein surface, finds favorable binding positions, clusters the conformations of
all prediction, and ranks the clusters on the basis of their average free energy. The low energy clusters are grouped into consensus sites and the largest consensus sites are able to identify actice or ligand binding sites. The docked fragments can also be served as the building blocks for fragment-based drug design.
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