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Ligand-Based Methods in GPCR Computer-Aided Drug Design

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Computational Methods for GPCR Drug Discovery

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

Abstract

This chapter describes two powerful 3D ligand-based shape similarity and scoring methods called ROCS and EON, their basic operation and selected validation data. The steps required to prepare a database of molecules for successful use with ROCS and EON are described and selected examples of their application in prospective lead discovery experiments are summarized.

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Author information

Authors and Affiliations

  1. OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM, 87508, USA

    Paul C. D. Hawkins

  2. OpenEye Scientific Software, Josephstr. 29, 50678, Köln, Germany

    Gunther Stahl

Authors
  1. Paul C. D. Hawkins
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  2. Gunther Stahl
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Corresponding author

Correspondence to Gunther Stahl .

Editor information

Editors and Affiliations

  1. Evotec (UK) Ltd., Abingdon, Oxfordshire, United Kingdom

    Alexander Heifetz

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Hawkins, P.C.D., Stahl, G. (2018). Ligand-Based Methods in GPCR Computer-Aided Drug Design. In: Heifetz, A. (eds) Computational Methods for GPCR Drug Discovery. Methods in Molecular Biology, vol 1705. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7465-8_18

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  • DOI: https://doi.org/10.1007/978-1-4939-7465-8_18

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-7464-1

  • Online ISBN: 978-1-4939-7465-8

  • eBook Packages: Springer Protocols

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