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. 2015 Oct 24;7:51. doi: 10.1186/s13321-015-0098-y

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© Mervin et al. 2015

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. 11 — Distribution of Tanimoto coefficient (Tc) values for nearest neighbours for specific targets. A Tc value of 0.595 encompasses 90 % of the compound ligand pairs observed, while a value of 0.424 encapsulates 95 % of the compound pairs. Hence, a Tc value of 0.424 was employed as the exclusion radius to sample suitable ‘presumed inactive’ compounds