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Fig. 1 | Journal of Cheminformatics

Fig. 1

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

Fig. 1

Positive predictive value (a) and sensitivity (b) of ROCS (black) and CFP (red) similarities to predict biological activity (BA). Values are shown as a function of the percentiles of the number of molecule pairs displaying ROCS or CFP similarities. The thresholds of ROCS and CFP similarity values used for identification of scaffold hopping candidates of mitoxantrone are shown by black and red vertical lines, respectively

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Journal of Cheminformatics

ISSN: 1758-2946

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