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Glycoinformatics pp 467–474Cite as

Scoring Functions for AutoDock

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 1273))

Abstract

Automated docking allows rapid screening of protein–ligand interactions. A scoring function composed of a force field and linear weights can be used to compute a binding energy from a docked atom configuration. For different force fields or types of molecules, it may be necessary to train a custom scoring function. This chapter describes the data and methods one must consider in developing a custom scoring function for use with AutoDock.

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Author information

Authors and Affiliations

  1. St. Jude Medical, One St. Jude Medical Dr., Saint Paul, MN, 55117-9983, USA

    Anthony D. Hill

  2. Department of Chemical and Biological Engineering, Iowa State University, 2114 Sweeney Hall, Ames, IA, 50011-2230, USA

    Peter J. Reilly

Authors
  1. Anthony D. Hill
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  2. Peter J. Reilly
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Corresponding author

Correspondence to Peter J. Reilly .

Editor information

Editors and Affiliations

  1. Justus-Liebig-University, Giessen, Germany

    Thomas Lütteke

  2. Biognos AB, Göteborg, Sweden

    Martin Frank

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Hill, A.D., Reilly, P.J. (2015). Scoring Functions for AutoDock. In: Lütteke, T., Frank, M. (eds) Glycoinformatics. Methods in Molecular Biology, vol 1273. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-2343-4_27

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  • DOI: https://doi.org/10.1007/978-1-4939-2343-4_27

  • Published:

  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-2342-7

  • Online ISBN: 978-1-4939-2343-4

  • eBook Packages: Springer Protocols

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