Chemical informatics: Using molecular shape descriptors in structure-based drug design

Abstract

The concept of molecular shape has been considered in various forms in the context of drug design. The following chapter details the application of molecular shape to the design of compound libraries for assessment of potential biological activity. Whilst the utility of shape descriptors is well documented in the area of ligand similarity, the use of shape descriptors is equally applicable to protein structures. Indeed, work has been published using various descriptors to compare proteins but little published where protein shape descriptors have been used to investigate ligand selectivity. © 2012 Springer Science+Business Media, LLC.