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. 2015 May 13;6:105. doi: 10.3389/fphar.2015.00105

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Copyright © 2015 O'Hagan and Kell.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Drug-endogenite similarities as judged using the DES encoding. (A) Heat map of endogenites vs. drugs with full DES encoding. (B) As A but with the most frequent 600 substructures (¹DES₆₀₀). (C) Cumulative plot of endogenite-likeness using DES encodings based on the fraction of total substructures ordered (from right to left) from the most frequent to least frequent. (D) Boxplots of nearest Tanimoto similarities of drugs to endogenites or to ZINC database subsets as the fraction of the DES encoding was varied.