Computational Methods for GPCR Drug Discovery

  • Alexander Heifetz

Part of the Methods in Molecular Biology book series (MIMB, volume 1705)

Table of contents

  1. Front Matter
    Pages i-xi
  2. Silvana Vasile, Mauricio Esguerra, Willem Jespers, Ana Oliveira, Jessica Sallander, Johan Åqvist et al.
    Pages 23-44
  3. Antonella Ciancetta, Kenneth A. Jacobson
    Pages 45-72
  4. Márton Vass, Albert J. Kooistra, Stefan Verhoeven, David Gloriam, Iwan J. P. de Esch, Chris de Graaf
    Pages 73-113
  5. Christofer S. Tautermann
    Pages 115-131
  6. Naushad Velgy, George Hedger, Philip C. Biggin
    Pages 133-158
  7. Ewa I. Chudyk, Laurie Sarrat, Matteo Aldeghi, Dmitri G. Fedorov, Mike J. Bodkin, Tim James et al.
    Pages 179-195
  8. Andrea Bortolato, Benjamin G. Tehan, Robert T. Smith, Jonathan S. Mason
    Pages 207-232
  9. Przemysław Miszta, Jakub Jakowiecki, Ewelina Rutkowska, Maria Turant, Dorota Latek, Sławomir Filipek
    Pages 265-296
  10. Damian Bartuzi, Agnieszka A. Kaczor, Dariusz Matosiuk
    Pages 297-319
  11. Ismael Rodríguez-Espigares, Agnieszka A. Kaczor, Tomasz Maciej Stepniewski, Jana Selent
    Pages 321-334
  12. Andrew Potterton, Alexander Heifetz, Andrea Townsend-Nicholson
    Pages 335-343
  13. Paul C. D. Hawkins, Gunther Stahl
    Pages 365-374
  14. Alexander Heifetz, Michelle Southey, Inaki Morao, Andrea Townsend-Nicholson, Mike J. Bodkin
    Pages 375-394
  15. Constantino Diaz, Patricia Angelloz-Nicoud, Emilie Pihan
    Pages 413-429
  16. Back Matter
    Pages 431-436

About this book


This volume looks at modern computational strategies and techniques used in GPCR drug discovery including structure and ligand-based approaches and cheminformatics. The chapters in this book describe how these approaches can be applied to address key drug discovery issues, such as receptor structure modelling, function and dynamics, prediction of protein-water-ligand interactions and binding kinetics, free energy of binding, interconversion between agonists and antagonists, deorphanization of GPCRs, and the discovery of biased and allosteric modulators. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modelling protocols, and tips on troubleshooting and avoiding known pitfalls. 

Cutting-edge and unique,Computational Methods for GPCR Drug Discovery is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.


G protein-coupled receptors Computer techniques Drug design Pharmaceuticals GPCR modeling cheminformatics binding kinetics computational biology ligand binding chemogenomics

Editors and affiliations

  • Alexander Heifetz
    • 1
  1. 1.Evotec (UK) Ltd.AbingdonUnited Kingdom

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media LLC 2018
  • Publisher Name Humana Press, New York, NY
  • eBook Packages Springer Protocols
  • Print ISBN 978-1-4939-7464-1
  • Online ISBN 978-1-4939-7465-8
  • Series Print ISSN 1064-3745
  • Series Online ISSN 1940-6029
  • Buy this book on publisher's site
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