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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Identifying new topoisomerase II poison scaffolds by combining publicly available toxicity data and 2D/3D-based virtual screening

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)

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