Computational Methods in Multitarget Drug Discovery

Today, computational methods are commonly adopted in practically every stage of the drug discovery process, performing an efficient screening of virtual libraries for hit identification, driving synthesis in optimization by means of binding free energy calculations, and contributing to ADMET studies with robust predictive models. In this chapter, we describe how these protocols were adapted to projects concerned with the development of multitarget-directed ligands. In particular, we use notable studies reported in the literature to illustrate the potential of in silico strategies for the prediction of polypharmacology, the discovery of multitarget compounds, and the optimization of their therapeutic profile. Finally, the latest advancements in the field and an outlook for the future are discussed.