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Exploring Polypharmacology in Drug Design

  • Patricia Saenz-Méndez
  • Leif A. Eriksson
Protocol
Part of the Methods in Molecular Biology book series (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.

Key words

Multi-target docking Inverse docking Selectivity Polypharmacology Docking score normalization Target-fishing experiments 

Notes

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).

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of Chemistry and Molecular BiologyUniversity of GothenburgGothenburgSweden
  2. 2.Computational Chemistry and Biology Group, Facultad de Química, UdelaRMontevideoUruguay

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