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. 2019 Nov 9;11:67. doi: 10.1186/s13321-019-0390-3

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© The Author(s) 2019

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. 3 — Top2 poisons in the set of 4858 DTP structures used in this study as obtained from Weinstein et al [59], supplemented by mechanism of action (MoA) information downloaded from the CellMiner website. The annotated Top2 poisons include ametantrone (NSC196473/NSC287513), the closest derivative of mitoxantrone, the anthracyclines daunorubicin (NSC83142), idarubicin (NSC256439), N,N-dibenzyldaunorubicin (NSC268242), epirubicin (NSC256942), doxorubicin (NSC123127), rubidazon (NSC164011) and valrubicin (NSC246131), as well as menogaril (NSC269148). Futhermore, piroxantrone (NSC349174), bisantrene (NSC337766), amsacrine (NSC141549/NSC154948/NSC156303/NSC249992), ellipticiniums (NSC351710, NSC638066) and podophyllin derivatives (etoposide: NSC141540, teniposide: NSC122819), as well as dexrazoxane (NSC169780)