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Computational Toxicology and Exposure Communities of Practice - The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology

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Thursday 01/28/2021 11:00AM to 12:00PM EST
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Topic: The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology

Who: Dr. Ann Richard, Research Chemist at the Center for Computational Toxicology and Exposure

When: January 28, 2020 from 11:00 AM- 12:00 PM EST

Where: Register for webinar using EventbriteEXIT and check the confirmation email for webinar information.

Topic overview:

Since 2009, the Tox21 project has screened ∼8500 chemicals in more than 70 high-throughput assays, generating upward of 100 million data points, with all data publicly available through partner websites at the United States Environmental Protection Agency (EPA), National Center for Advancing Translational Sciences (NCATS), and National Toxicology Program (NTP). Underpinning this public effort is the largest compound library ever constructed specifically for improving understanding of the chemical basis of toxicity across research and regulatory domains.

The different programmatic objectives of the partners led to three distinct, overlapping compound libraries that, when combined, not only covered a diversity of chemical structures, use-categories, and properties but also incorporated many types of compound replicates. Cheminformatics profiling demonstrates how the three partner libraries complement one another to expand the reach of each individual library, as reflected in coverage of regulatory lists, predicted toxicity end points, and physicochemical properties. ToxPrint chemotypes (CTs) and enrichment approaches further demonstrate how the combined partner libraries amplify structure–activity patterns that would otherwise not be detected. Finally, CT enrichments are used to probe global patterns of activity in combined ToxCast and Tox21 activity data sets relative to test-set size and chemical versus biological end point diversity, illustrating the power of CT approaches to discern patterns in chemical–activity data sets. These results support a central premise of the Tox21 program: A collaborative merging of programmatically distinct compound libraries would yield greater rewards than could be achieved separately.

This abstract does not necessarily reflect U.S. EPA policy.

For more information visit the EPA's Computational Toxicology Communities of Practice webpage