One Drug for Multiple Targets: A Computational Perspective

Abstract

This review discusses the concept of polypharmacology in drug discovery and development. The relationship between polyphar-macology and polypharmacy, drug repurposing, combination of drugs and in vivo testing are discussed. Modern applications of polypharma-cology and polypharmacy in epigenetic and antiviral drug development are described as examples. A survey of modern methodologies to design and develop multiple-target ligands is presented with a special focus on computational-based methods. These approaches include, but are not limited to, target fishing, proteochemometric modeling, data mining of side effects of drugs, and computer-aided drug repurposing.