Session 1: Tox21 data challenge 2014

Modeling chemical toxicity
The Tox21 data crowdsourcing challenge 2014
OpenTox USA 2015 speaker: Ruili Huang, National Center for Advancing Translational Sciences National Institutes of Health (NCATS/NIH)

Ruili Huang, Ph.D., Senior Scientist
Leader, Informatics, Toxicology in the 21st Centur


Division of Pre-Clinical Innovation National Center for Advancing Translational Sciences National Institutes of Health (NCATS/NIH)


Ruili Huang, Menghang Xia, Dac-Trung Nguyen, Tongan Zhao, Anna Rossosheck, Anton Simeonov



Tens of thousands of chemicals are released into the environment every day. High-throughput screening (HTS) has offered a more efficient and cost-effective alternative to traditional toxicity tests that can profile these chemicals for potential adverse effects with the aim to prioritize a manageable number for more in depth testing and to provide clues to mechanism of toxicity.

The Tox21 program, a collaboration between the National Institute of Environmental Health Sciences (NIEHS)/National Toxicology Program (NTP), the U.S. Environmental Protection Agency’s (EPA) National Center for Computational Toxicology (NCCT), the National Institutes of Health (NIH) National Center for Advancing Translational Sciences (NCATS), and the U.S. Food and Drug Administration (FDA), has generated quantitative high-throughput screening (qHTS) data on a library of 10K compounds, including environmental chemicals and drugs, against a panel of nuclear receptor and stress response pathway assays during its production phase (phase II).

NCATS has organized a Challenge that asks a “crowd” of researchers to use these data to elucidate the extent to which the interference of biochemical and cellular pathways by compounds can be inferred from chemical structure data.

The computational models built within this Challenge are expected to improve the community’s ability to prioritize novel chemicals with respect to potential concern to human health. The data generated against the Tox21 10K compound library served as the training set for this modeling Challenge.

The Challenge launched in July 2014 and closed on November 14, 2014, with winners announced in January 2015. A summary of the Challenge, the scoring process, and the results will be presented.