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

  • Antony J. Williams, Sean Ekins, Ola Spjuth, Egon L. Willighagen
  • January 2012, Springer Science + Business Media
  • DOI: 10.1007/978-1-62703-050-2_10

Databases for computational toxicology

What is it about?

This chapter discusses databases that can be used for toxicology and their used in computational modeling. The chapter provides an overview of data types and software available.

Why is it important?

Databases of chemical property information are useful to those involved in computational toxicology modeling for building predictive models. We proposed the development of a focused ADME/Tox database.


Dr Sean Ekins
Collaborations in Chemistry

We discuss open tools like Bioclipse, prediction of metabolic sites, standardizing QSAR and the benefits of moving away from commercial tools for ADME/Tox.

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The following have contributed to this page: Dr Antony John Williams, Dr Sean Ekins, and Dr Egon Willighagen