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Accessing, Using, and Creating Chemical Property Databases for Computational Toxicology Modeling

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Computational Toxicology

Part of the book series: Methods in Molecular Biology ((MIMB,volume 929))

Abstract

Toxicity data is expensive to generate, is increasingly seen as precompetitive, and is frequently used for the generation of computational models in a discipline known as computational toxicology. Repositories of chemical property data are valuable for supporting computational toxicologists by providing access to data regarding potential toxicity issues with compounds as well as for the purpose of building structure–toxicity relationships and associated prediction models. These relationships use mathematical, statistical, and modeling computational approaches and can be used to understand the mechanisms by which chemicals cause harm and, ultimately, enable prediction of adverse effects of these chemicals to human health and/or the environment. Such approaches are of value as they offer an opportunity to prioritize chemicals for testing. An increasing amount of data used by computational toxicologists is being published into the public domain and, in parallel, there is a greater availability of Open Source software for the generation of computational models. This chapter provides an overview of the types of data and software available and how these may be used to produce predictive toxicology models for the community.

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Acknowledgments

SE gratefully acknowledges the many collaborators involved in the cited work. Contributions by OS and ELW were supported by Uppsala University (KoF 07).

SE consults for Collaborative Drug Discovery, Inc. on a Bill and Melinda Gates Foundation Grant#49852 “Collaborative drug discovery for TB through a novel database of SAR data optimized to promote data archiving and sharing.”

Author information

Authors and Affiliations

  1. Royal Society of Chemistry, Wake Forest, NC, USA

    Antony J. Williams

  2. Collaborations in Chemistry, Fuquay Varina, NC, USA

    Sean Ekins

  3. Department of Pharmaceutical Sciences, University of Maryland, Baltimore, MD, USA

    Sean Ekins

  4. Department of Pharmacology, University of Medicine & Dentistry of New Jersey (UMDNJ)-Robert Wood Johnson Medical School, Piscataway, NJ, USA

    Sean Ekins

  5. Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden

    Ola Spjuth & Egon L. Willighagen

  6. Swedish e-Science Research Center, Royal Institute of Technology, Stockholm, Sweden

    Ola Spjuth

  7. Division of Molecular Toxicology, Institute of Environmental Medicine, Karolinska Institutet, Stockholm, Sweden

    Egon L. Willighagen

  8. Department of Bioinformatics - BiGCaT, Maastricht University, Universiteitssingel 50, Maastricht, The Netherlands

    Egon L. Willighagen

Authors
  1. Antony J. Williams
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  2. Sean Ekins
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  3. Ola Spjuth
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  4. Egon L. Willighagen
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Corresponding author

Correspondence to Antony J. Williams .

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Editors and Affiliations

  1. School of Biomedical Engineering, Chemical & Biological Engineering, Colorado State University, Campus Delivery 1370, Fort Collins, 80523-1370, Colorado, USA

    Brad Reisfeld

  2. , Chemical & Biological Engineering, Colorado State University, Campus Delivery 1370, Fort Collins, 80523-1370, Colorado, USA

    Arthur N. Mayeno

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Williams, A.J., Ekins, S., Spjuth, O., Willighagen, E.L. (2012). Accessing, Using, and Creating Chemical Property Databases for Computational Toxicology Modeling. In: Reisfeld, B., Mayeno, A. (eds) Computational Toxicology. Methods in Molecular Biology, vol 929. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-62703-050-2_10

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  • DOI: https://doi.org/10.1007/978-1-62703-050-2_10

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