Polypharmacology in Drug Discovery
Oscar Méndez‐Lucio, J. Jesús Naveja, Hugo Vite‐Caritino, Fernando Daniel Prieto-Martínez, José L. Medina‐Franco · Methods and principles in medicinal chemistry · 2017
This chapter presents a general introduction to polypharmacology in the context of drug discovery and development. The relationship between polypharmacology and other major concepts such as polypharmacy, drug repurposing, combination of drugs, and in vivo testing is discussed. Modern applications of polypharmacology and polypharmacy in modern epigenetic and antiviral drug development are described as representative examples. An introductory overview of modern methodologies to design and develop multitarget 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.