The role of fragment-based and computational methods in polypharmacology

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In this article Giovanni Bottegoni et al. report on fragment-based and computational methods that might accelerate and optimize the discovery of multitarget drugs. In particular, they illustrate that fragment-based approaches can be particularly suited for polypharmacology, owing to the inherent promiscuous nature of fragments.

In parallel, they 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.

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