Large-scale modeling of protein-drug interactions

The structural information on proteins in their ligand-bound conformational state is invaluable for protein function studies and rational drug design. However, the repertoire of the experimentally determined structures of holo-proteins is not only limited, but also these structures do not always include pharmacologically relevant compounds at their binding sites. To complement the existing repositories, we created eModel-BDB, a database of 200,005 comparative models of drug-bound proteins based on interaction data obtained from the Binding Database. Furthermore, we collaborate with Lukasz Kurgan to provide the Protein-Drug Interaction Database comprising a large number of putative protein-drug interactions that cover the entire structural human proteome.