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. 2022 Jan 28;11(2):209. doi: 10.3390/biology11020209

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© 2022 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Structure-based SOM on the structure-curated Tox21 chemicals, including 225 clusters in total, color scales represent (A) percentage of active chemical in drug class, (B) percentage of active chemical in TSCA class, and (C) percentage of active chemical in pesticide class. Examples of chemical structures for enriched clusters are displayed. Cluster 74: 1. 548-73-2, 2. 84449-90-1, 3. 106516-24-9; cluster 14: 4. 129-03-3, 5. 10540-29-1, 6. 101828-21-1; Cluster 223: 7. 112-00-5, 8. 1119-94-4, 9. 4455-26-9; Cluster 16: 10. 126-72-7, 11. 3194-55-6; Cluster 148: 12. 584-79-2, 13. 7696-12-0, 14. 23031-36-913; Cluster 33: 15. 19666-30-9, 16. 119446-68-3; and Cluster 32: 17. 115-32-2 and 18. 2003-17-5.