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Curr Pharm Des. 2016;22(21):3164-70.

Tailored Multi-Target Agents. Applications and Design Considerations.

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Department of Biological Sciences, Faculty of Exact Sciences, La Plata National University (UNLP), B1900AJI, La Plata, Argentina.



In contrast to the one target-one drug paradigm, multi-target agents seem as a promising alternative to manage complex disorders and health conditions linked to drug resistance issues. In fact, many longstanding drugs are in fact unintended multi-functional therapeutics that have emerged from phenotypic screening. The last two decades, however, have witnessed the emergence of tailored multi-target agents, which according to our perspective combine the best aspects of target-based and phenotypic-based drug discovery.


We discuss a number of considerations related to the design, screening and computer-aided discovery of multi-targeted drugs, along with overlooked advantages that this type of agents might have in clinical trials. A theoretic example is included to explain the reduced positive predictive value in virtual screening campaigns focused on multi-target agents.


Multi-target agents present great therapeutic potential for the treatment of complex health conditions and the solution of drug resistance phenomena. However, they are certainly challenging for computer-aided drug discovery approaches. Merged or overlapping pharmacophores should be preferred whenever possible. It is thus suggested to perform a careful selection of the combination of pursued targets, preferring target combinations supported by co-evolution or similar biding sites.

[Indexed for MEDLINE]

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