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Plant Chemical Genomics pp 145–157Cite as

Cheminformatic Analysis of High-Throughput Compound Screens

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 1056))

Abstract

This article gives an overview of basic computational methods that are commonly used for analyzing small molecule screening data in the chemical genomics field. First, we introduce cheminformatic concepts for analyzing drug-like small molecule structures and their properties. Second, we introduce compound selection approaches for assembling screening libraries using compound property and diversity analyses. Finally, we discuss methods for interpreting screening hits by analyzing compound structures and induced phenotypes using similarity search and clustering approaches. These are critical steps for optimizing screening hits, and relating structure to bioactivity and phenotype.

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Acknowledgments

We thank the community software development projects listed in Table 1. We also acknowledge support from the core facilities at the Institute for Integrative Genome Biology (IIGB) at UC Riverside. The authors cheminformatics tools (ChemMine Tools and ChemmineR) were developed with support from the National Science Foundation [grant numbers: ABI-0957099, 2010–0520325 and IGERT-0504249].

Author information

Authors and Affiliations

  1. Department of Bioengineering, University of California Riverside, Riverside, CA, USA

    Tyler W. H. Backman

  2. Department of Botany and Plant Sciences, University of California Riverside, Riverside, CA, USA

    Thomas Girke

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  1. Tyler W. H. Backman
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  2. Thomas Girke
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Editors and Affiliations

  1. Department of Botany & Plant Sciences, University of California, Riverside, Riverside, USA

    Glenn R Hicks

  2. Department of Forest Genetics and Plant Umeå Plant Science Centre, Swedish University of Agricultural Scien, Umeå, Sweden

    Stéphanie Robert

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Backman, T.W.H., Girke, T. (2014). Cheminformatic Analysis of High-Throughput Compound Screens. In: Hicks, G., Robert, S. (eds) Plant Chemical Genomics. Methods in Molecular Biology, vol 1056. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-62703-592-7_15

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  • DOI: https://doi.org/10.1007/978-1-62703-592-7_15

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  • Publisher Name: Humana Press, Totowa, NJ

  • Print ISBN: 978-1-62703-591-0

  • Online ISBN: 978-1-62703-592-7

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