Review. One Drug for Multiple Targets: A Computational Perspective

This review discusses the concept of polypharmacology in drug discovery and development. The relationship between polypharmacology and polypharmacy, drug repurposing, combination of drugs and in vivo testing are discussed. Modern applications of polypharmacology 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.