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. MOAD currently contains 38,702 structures, composed of 10,500 protein families and 19,111 unique ligands. 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. Lastly, as part of the Women in COMP symposium, issues surrounding women in science will be discussed.

Binding MOAD: Polypharmacology tools and drug repurposing

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.