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Computational Chemogenomics pp 339–352Cite as

SAR Matrix Method for Large-Scale Analysis of Compound Structure–Activity Relationships and Exploration of Multitarget Activity Spaces

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 1825))

Abstract

As the number of compounds and the volume of bioactivity data rapidly grow, advanced computational methods are required to study structure–activity relationships (SARs) on a large scale. Herein, the SAR matrix (SARM) methodology is described that was designed to systematically extract structural relationships between bioactive compounds from large databases, explore structure–activity relationships, and navigate multitarget activity spaces, which is one of the core tasks in chemogenomics. In addition, the SARM approach was designed to visualize structural and structure–activity relationships, which is often of critical importance for making this information available in an intuitive form for practical applications.

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Acknowledgment

We thank OpenEye Scientific Software, Inc. for a free academic license of the OpenEye Toolkits.

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Authors and Affiliations

  1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany

    Ye Hu & Jürgen Bajorath

Authors
  1. Ye Hu
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  2. Jürgen Bajorath
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Corresponding author

Correspondence to Jürgen Bajorath .

Editor information

Editors and Affiliations

  1. Life Science Informatics Research Unit, Laboratory of Molecular Biosciences, Kyoto University Graduate School of Medicine, Kyoto, Japan

    J.B. Brown

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Hu, Y., Bajorath, J. (2018). SAR Matrix Method for Large-Scale Analysis of Compound Structure–Activity Relationships and Exploration of Multitarget Activity Spaces. In: Brown, J. (eds) Computational Chemogenomics. Methods in Molecular Biology, vol 1825. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-8639-2_11

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  • DOI: https://doi.org/10.1007/978-1-4939-8639-2_11

  • Published:

  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-8638-5

  • Online ISBN: 978-1-4939-8639-2

  • eBook Packages: Springer Protocols

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