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Rational Drug Design pp 229–243Cite as

Exploring Polypharmacology in Drug Design

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 1824))

Abstract

Nowadays it is widely accepted that one compound can be able to hit several targets at once. This “magic shotgun” approach for drug development properly describes the mechanism of biomolecular recognition. The need to take into account the polypharmacology in structure-based drug design has led to the development of several computational tools. Here we present a computational protocol to identify promising compounds against several biological targets, a protocol known as inverse docking.

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Acknowledgments

This work has been supported by the People Program (Marie Curie Actions) of the European Union’s Seventh Framework Program (FP7/2007–2013) under REA grant agreement N° 608746. We gratefully acknowledge funding from the Swedish Research Council and the Faculty of Science at the University of Gothenburg. We also acknowledge the generous allocation of computer time at the C3SE supercomputing center via a grant from the Swedish National Infrastructure for Computing (SNIC).

Author information

Authors and Affiliations

  1. Department of Chemistry and Molecular Biology, University of Gothenburg, Gothenburg, Sweden

    Patricia Saenz-Méndez & Leif A. Eriksson

  2. Computational Chemistry and Biology Group, Facultad de Química, UdelaR, Montevideo, Uruguay

    Patricia Saenz-Méndez

Authors
  1. Patricia Saenz-Méndez
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  2. Leif A. Eriksson
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Corresponding author

Correspondence to Patricia Saenz-Méndez .

Editor information

Editors and Affiliations

  1. Division of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou, Athens, Greece

    Thomas Mavromoustakos

  2. Division of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou, Athens, Greece

    Tahsin F. Kellici

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Saenz-Méndez, P., Eriksson, L.A. (2018). Exploring Polypharmacology in Drug Design. In: Mavromoustakos, T., Kellici, T. (eds) Rational Drug Design. Methods in Molecular Biology, vol 1824. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-8630-9_13

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  • DOI: https://doi.org/10.1007/978-1-4939-8630-9_13

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-8629-3

  • Online ISBN: 978-1-4939-8630-9

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