The role of fragment-based and computational methods in polypharmacology

Giovanni Bottegoni, Angelo D. Favia, Maurizio Recanatini, Andrea Cavalli*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

86 Citations (Scopus)


Polypharmacology-based strategies are gaining increased attention as a novel approach to obtaining potentially innovative medicines for multifactorial diseases. However, some within the pharmaceutical community have resisted these strategies because they can be resource-hungry in the early stages of the drug discovery process. Here, we report on fragment-based and computational methods that might accelerate and optimize the discovery of multitarget drugs. In particular, we illustrate that fragment-based approaches can be particularly suited for polypharmacology, owing to the inherent promiscuous nature of fragments. In parallel, we explain how computer-assisted protocols can provide invaluable insights into how to unveil compounds theoretically able to bind to more than one protein. Furthermore, several pragmatic aspects related to the use of these approaches are covered, thus offering the reader practical insights on multitarget-oriented drug discovery projects.

Original languageEnglish
Pages (from-to)23-34
Number of pages12
JournalDrug Discovery Today
Issue number1-2
Publication statusPublished - 1 Jan 2012
Externally publishedYes

ASJC Scopus subject areas

  • Pharmacology
  • Drug Discovery


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