Ultrafast shape recognition: method and applications

Abstract

Molecular shape complementarity is widely recognized as a key indicator of biological activity. Unfortunately, efficient computation of shape similarity is challenging, which severely limits the potential of shape-based virtual screening. Ultrafast shape recognition (USR) is a recent shape similarity technique that is characterized by its extremely high speed of operation. Here we review important methodological aspects for the optimal application of USR as well as its first applications to medicinal chemistry problems. These applications already include several particularly successful prospective virtual screens, which shows the important role that USR can play in identifying bioactive molecules to be used as chemical probes and potentially as starting points for the drug-discovery process.