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. 2018 Aug 6;8:11765. doi: 10.1038/s41598-018-30040-5

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© The Author(s) 2018

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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Chemical clustering of tested compounds. On the X axis pIC₅₀ of LdBPK_282 and on the Y axis pIC₅₀ of LdBPK_275. Compounds from the “Leishbox” were visually grouped on the basis of common substructures resulting in 13 clusters with at least 2 members and 68 singletons. For each cluster at least 50% of the compounds have the same biological behaviour. (A) Pan-active compounds, cluster 1 to 8. (B) Cluster 9, 10 and 11 includes compounds selective to SSG-R and Cluster 12 and 13 were inactive. A plot with 68 singletons was included to illustrate the data. The two most active singletons were commented in the text and marked and labelled in the figure.