Computational Methods in Multitarget Drug Discovery

Giovanni Bottegoni*, Andrea Cavalli

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Citations (Scopus)


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.

Original languageEnglish
Title of host publicationDesign of Hybrid Molecules for Drug Development
ChapterChapter 9
Number of pages20
ISBN (Electronic)9780081011188
ISBN (Print)9780081010112
Publication statusPublished - 11 Apr 2017


  • Computer-assisted drug design
  • Docking
  • Molecular dynamics
  • Multitarget-directed ligands
  • Network pharmacology
  • Polypharmacology
  • Virtual screening

ASJC Scopus subject areas

  • General Chemistry


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