The Tox21 robotic platform for the assessment of environmental chemicals – from vision to reality
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Since its establishment in 2008, the US Tox21 inter-agency collaboration has made great progress in developing and evaluating cellular models for the evaluation of environmental chemicals as a proof of principle. Currently, the program has entered its production phase (Tox21 Phase II) focusing initially on the areas of modulation of nuclear receptors and stress response pathways. During Tox21 Phase II, the set of chemicals to be tested has been expanded to nearly 10,000 (10K) compounds and a fully automated screening platform has been implemented. The Tox21 robotic system combined with informatics efforts is capable of screening and profiling the collection of 10K environmental chemicals in triplicate in a week. In this article, we describe the Tox21 screening process, compound library preparation, data processing, and robotic system validation.
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OGB-MolPCBA primarily focuses on predicting biophysical activity such as protein binding, while other datasets in MoleculeNet include prediction of quantum mechanical, physical chemistry, and physiological properties.
“While OGB-MolPCBA primarily focuses on predicting biophysical activity (e.g., protein binding), other datasets in MoleculeNet (Wu et al., 2018) include prediction of quantum mechanical properties (e.g., HOMO/LUMO), physical chemistry properties (e.g., water solubility), and physiological properties (e.g., toxicity prediction (Attene-Ramos et al., 2013)).”
From WILDS: A Benchmark of in-the-Wild Distribution Shifts (2020) · cites this paper as Attene-Ramos et al., 2013
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- Authors
- Attene-Ramos, M. S., Miller, N., Huang, R., Michael, S., Itkin, M., Kavlock, R. J., Austin, C. P., Shinn, P., Simeonov, A., Tice, R. R., & Xia, M.
- Affiliations
- National Institutes of Health (US)
- Environmental Protection Agency (US)
- Corresponding author
- Xia, Menghang
- ORCID
- Venue
- Drug Discovery Today
- Publisher
- Elsevier BV
- Published
- 2013-08
- Volume
- 18
- Issue
- 15-16
- Pages
- 716-723
- ISSN
- 1359-6446 (ISSN-L)
- PMC
- PMC3771082
- OpenAlex
- W1991146785
- Cited by
- 255
- References
- 27
- Citations by year
- 2026: 9 · 2025: 12 · 2024: 19 · 2023: 26 · 2022: 25 · 2021: 11 · 2020: 18 · 2019: 23 · 2018: 33 · 2017: 24 · 2016: 23 · 2015: 20 · 2014: 10 · 2013: 2
- FWCI
- 13.48
- Type
- journal article
- Language
- en
- Open access
- green
- www.ncbi.nlm.nih.gov
- Locations
- Drug Discovery Today (publishedVersion)
- PubMed (publishedVersion)
- PubMed Central (acceptedVersion)
- Funders
- National Institutes of Health (Z99 TR999999)
- National Human Genome Research Institute (ZIBHG200319)
- National Institute of Environmental Health Sciences (Y02 ES007020)
- Topics
- Physical Sciences › Environmental Science › Health, Toxicology and Mutagenesis › Effects and risks of endocrine disrupting chemicals
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Physical Sciences › Environmental Science › Health, Toxicology and Mutagenesis › Environmental Toxicology and Ecotoxicology
- Keywords
- Tox21, environmental chemicals, high-throughput screening, stress response pathways, automated data processing, chemical profiling
- MeSH terms
- Animals, Environmental Monitoring, Environmental Pollutants, Humans, Robotics, United States, United States Environmental Protection Agency
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