Fig. 5

Scaled density of the docking scores calculated for candidate scaffold hopping analogues of mitoxantrone or any of the published Top2 ligands (blue and green, respectively), the ‘3D decoy’ and the ‘biological decoy’ sets (orange and red, respectively) and the DUDE-E decoys (grey). Black vertical lines depict the docking scores of mitoxantrone, ametantrone, amsacrine and etoposide obtained by rigid ligand sampling docking calculations using their own crystal structures