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Protein Function Prediction pp 109–122Cite as

Local Alignment of Ligand Binding Sites in Proteins for Polypharmacology and Drug Repositioning

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 1611))

Abstract

The administration of drugs is a key strategy in pharmacotherapy to treat diseases. Drugs are typically developed to modulate the function of specific proteins, which are directly associated with particular disease states. Nonetheless, recent studies suggest that protein-drug interactions are rather promiscuous and the majority of pharmaceuticals exhibit activity against multiple, often unrelated proteins. Certainly, the lack of selectivity often leads to drug side effects; on the other hand, these polypharmacological attributes can be used to develop drugs acting on multiple targets within a unique disease pathway, as well as to identify new targets for existing drugs, which is known as drug repositioning. To support drug development and repurposing, we developed eMatchSite, a new approach to detect those binding sites having the capability to bind similar compounds. eMatchSite is available as a standalone software and a webserver at http://www.brylinski.org/ematchsite.

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Acknowledgments

The research reported in this publication was supported by the National Institute of General Medical Sciences of the National Institutes of Health under Award Number R35GM119524. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health.

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Authors and Affiliations

  1. Department of Biological Sciences, Louisiana State University, 407 Choppin Hall, Baton Rouge, LA, 70803, USA

    Michal Brylinski

  2. Center for Computation and Technology, Louisiana State University, 2054 Digital Media Center, Baton Rouge, LA, 70803, USA

    Michal Brylinski

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  1. Michal Brylinski
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Correspondence to Michal Brylinski .

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Editors and Affiliations

  1. Department of Biological Sciences and Computer Science, Purdue University, West Lafayette, Indiana, USA

    Daisuke Kihara

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Brylinski, M. (2017). Local Alignment of Ligand Binding Sites in Proteins for Polypharmacology and Drug Repositioning. In: Kihara, D. (eds) Protein Function Prediction. Methods in Molecular Biology, vol 1611. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7015-5_9

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  • DOI: https://doi.org/10.1007/978-1-4939-7015-5_9

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-7013-1

  • Online ISBN: 978-1-4939-7015-5

  • eBook Packages: Springer Protocols

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