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Front Pharmacol. 2017 May 23;8:298. doi: 10.3389/fphar.2017.00298. eCollection 2017.

On the Integration of In Silico Drug Design Methods for Drug Repurposing.

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Molecular Modelling & Drug Design Lab, Department of Life Sciences, University of Modena and Reggio EmiliaModena, Italy.
Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&D GothenburgMölndal, Sweden.


Drug repurposing has become an important branch of drug discovery. Several computational approaches that help to uncover new repurposing opportunities and aid the discovery process have been put forward, or adapted from previous applications. A number of successful examples are now available. Overall, future developments will greatly benefit from integration of different methods, approaches and disciplines. Steps forward in this direction are expected to help to clarify, and therefore to rationally predict, new drug-target, target-disease, and ultimately drug-disease associations.


chemogenomics; drug discovery; drug repurposing; ligand-based drug design; machine learning; molecular modeling; structure-based drug design; transcriptomics

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