This webinar was originally held on October 29, 2015. Access the on-demand webinar recording below.
There is a long history of using sequence alignment data to understand evolutionary relationships. More recently, attempts to use sequence alignment to predict cross-reactivity and polypharmacology have been made with varying degrees of success. We present a new method, SiteHopper, which rapidly aligns and compares three-dimensional representations of protein active or binding sites. This method is expected to be a better predictor of compound cross-reactivity and work better for identifying polypharmacology targets versus sequence because it directly compares the shape and underlying chemistry of the pockets. Case studies will be presented to show that SiteHopper is able to find similarity between binding sites for targets with very different sequences and that information can be used to create a robust cross-reactivity model.