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Chemogenomics in Drug Discovery: Methods Based on the Comparison of Binding Sites

Vulpetti, Anna and Kalliokoski, Tuomo and Milletti, Francesca (2012) Chemogenomics in Drug Discovery: Methods Based on the Comparison of Binding Sites. Future Medicinal Chemistry, 4 (15). pp. 1971-1979. ISSN 1756-8919

Abstract

Novel computational methods for understanding relationships between ligands and all possible biological targets have emerged in recent years. Proteins are connected to each other based on the similarity of their ligands (or substrates), or based on the similarity of their binding sites. The assumption is that compounds sharing chemical similarity should share targets, and that targets with a similar binding site or profile on a common set of small molecules should also be similar. In the past years a large number of techniques have been developed to assess ligand and binding site similarity. These techniques can be applied to quantitatively predict the most probable biological target of a given compound.
This review covers the recent advances in new methods for relating biological targets based on the similarity of their binding sites. Binding sites are compared to predict their most likely ligands, their possible cross-reactivity and selectivity and to infer the function of novel uncharacterized proteins. Moreover, binding site analysis opens additional opportunities such as assessing the druggability of pockets of pharmaceutically relevant targets.

Item Type: Article
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Additional Information: Invited Review for a Thematic Issue on Computational Chemistry in Future Medicinal Chemistry (Guest Editor: Dr Gisbert Schneider, ETH Zurich, Switzerland)
Keywords: pocket similarity, chemogenomic, repurposing
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Date Deposited: 13 Oct 2015 13:14
Last Modified: 13 Oct 2015 13:14
URI: https://oak.novartis.com/id/eprint/7762

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