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. 2017 May 31;18(Suppl 7):226. doi: 10.1186/s12859-017-1637-5

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© The Author(s). 2017

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided 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 Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 1 — Heat map of 2D structural similarities between the FDA-approved drugs and human intermediary metabolites. The Tanimoto similarity matrix between the 1,861 drugs and 1,110 metabolites encoded by the MACCS key fingerprints. Red boxes with the A, B, and C labels indicate the highlighted clusters: > 50 drugs, > 100 metabolites, T_c ≥ 0.7 (up to 30%)