title: In silico methods to address polypharmacology: current status, applications and future perspectives.
abstract: Polypharmacology, a new paradigm in drug discovery that focuses on multi-target drugs (MTDs), has potential application for drug repurposing, the process of finding new uses for existing approved drugs, prediction of off-target toxicities and rational design of MTDs. In this scenario, computational strategies have demonstrated great potential in predicting polypharmacology and in facilitating drug repurposing. Here, we provide a comprehensive overview of various computational approaches that enable the prediction and analysis of in vitro and in vivo drug-response phenotypes and outline their potential for drug discovery. We give an outlook on the latest advances in rational design of MTDs and discuss possible future directions of algorithm development in this field.
authors.affiliation: Department of Pharmacy, Drug Discovery Laboratory, University of Napoli Federico II, via D. Montesano 49, I-80131 Napoli, Italy. Electronic address: antonio.lavecchia@unina.it.
authors.forename: Antonio
authors.initials: A
authors.lastname: Lavecchia
authors.affiliation: Department of Pharmacy, Drug Discovery Laboratory, University of Napoli Federico II, via D. Montesano 49, I-80131 Napoli, Italy.
authors.forename: Carmen
authors.initials: C
authors.lastname: Cerchia
mesh_terms: D000818:Animals; D001665:Binding Sites; D003198:Computer Simulation; D055808:Drug Discovery; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D064798:Polypharmacology; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands