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. 2017 Aug 3;7:7215. doi: 10.1038/s41598-017-07451-x

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© The Author(s) 2017

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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(A) Principal component analysis applied to molecular descriptors (physicochemical properties) of the compounds present in the NuBBE_DB. The gradient of colors represents the compound distribution as a function of the monoisotopic mass variable. Black borderlines were added to denote compounds obeying the Lipinski-Veber rules. (B) Pie chart representing the total number of compounds (from all metabolic classes) that obey the Ro5 and Variant rules and bar graphs representing the compound distributions for different metabolic classes are shown.