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. 2020 Mar 4;10:3986. doi: 10.1038/s41598-020-60747-3

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© The Author(s) 2020

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Structure-based SOM on the 8,065 structure-curated Tox21 chemicals, including 225 clusters in total, (A) colored using percent active chemicals in luciferase inhibition assays (6.6% of tox21 chemicals), and (B) colored using percent active chemicals in autofluorescence assays (4.7% of tox21 chemicals). Left-hand color scales represent the percentage of active chemical by cluster. Example chemical structures for clusters enriched for activity are displayed; cluster 163: 5. 860-22-0, 6. 7, 6. 129-17-9, 7. 25956-17-6; cluster 144: 8. 2531-84-2, 9. 193-39-5, 10. 50-32-8 and cluster 99: 11. 7411-49-6,12. 531-85-1, 13. 136-40-3; cluster 203: 14. 84-36-6, 15. 22260-51-1, 16. 131-01-1; cluster 147: 17. 130-17-6, 18. 93-00-5, 19.547-91-1; cluster 117: 20. 654055-01-3, 21. 518-47-8, 22. 20004-62-0.