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Table 1 Biological, ROCS and 2D similarities compared to mitoxantrone

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

ChemotypeNSCBiolActROCSCFPDocking
Mitoxantrone301739   − 13.45
Lucanthone derivatives3170030.730.550.28− 11.31
3179210.660.550.29− 11.47
3343520.740.550.28− 11.67
Triazoloacridinones6458290.560.620.27− 13.41
6991480.580.540.26− 10.28
Pyrimidoacridines6931170.670.580.22− 13.19
6931180.680.530.22− 14.48
6931190.700.570.25− 13.53
6931200.700.630.26− 14.57
6918490.790.650.24− 13.81
6918520.540.630.26− 14.17
Sedoxantrone6353710.670.600.24− 13.32
Imidazoacridinones6379910.600.530.27− 13.66
6379920.660.530.28− 13.25
6379940.760.520.26− 13.25
6458080.760.530.28− 13.33
6458090.760.530.29− 13.00
6458100.840.520.26− 13.27
5-Substituted-9-aminoacridine6912400.680.520.26− 13.08
4 Carboxamides6935450.630.520.25− 12.95
  1. Docking scores of scaffold hopping candidates