The goal of Binding MOAD (www.BindingMOAD.org) is to provide users with a dataset of quality X-ray crystal structures of proteins solved with biologically relevant ligands bound. Where available, experimental binding affinities (Ka, Kd, Ki, IC50) are provided. The database has been updated regularly since 2005, and MOAD currently contains 36,047 structures, composed of 9,895 protein families and 17,777 unique ligands. This work details the most recent updates to the data as well as improvements made to the website and its contents. To create tools for predicting polypharmacology, we have added information about sequence, binding-site, and ligand similarity between entries in the database. A main premise behind polypharmacology is that similar binding sites will bind similar ligands. We have computed pairwise ligand and binding-site similarities across the entire dataset. Lists of similar ligands and similar binding sites have been added to each entry to allow users to identify potential polypharmacology pairs. To show the utility of the polypharmacology data, we detail a few examples from Binding MOAD of drug repurposing targets with their respective similarities.

Updates to binding MOAD: Polypharmacology tools and their potential for drug repurposing

Macromolecular Chemistry: The Second Century

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