Cheminformatics in the Service of GPCR Drug Discovery

Abstract

Cheminformatics is a broad discipline covering a wide range of computational approaches, including the characterization of molecular similarity, pattern recognition, and predictive modeling. The unifying theme that these apparently disparate methods have in common is the aim of extracting useable information from the increasing amounts of data that are associated with contemporary drug discovery projects. Both proprietary and publically available data can be exploited to help inform and improve the process of developing novel therapeutic molecules targeting the GPCR family of proteins.

Keywords: Cheminformatics; Drug-likeness; G protein-coupled receptor; Library design; Multi-parameter optimization; QSAR; Reaction mining.