Fig. 2
From: 2D and 3D similarity landscape analysis identifies PARP as a novel off-target for the drug Vatalanib
Similarity comparison of compounds of PARP to VEGFR. Comparison of PARP- (upper left corners) and VEGFR- (lower right corners) inhibitors displayed in heat-maps and landscapes. 2D-similarity (left) based on the Tanimoto coefficient, 3D-similarity (right) based on rmsd values. High similarity is visualised in yellow and low similarity in dark red. To display 3D similarity as mountains the rmsd values were transformed by the following formula: rmsd-score = overlapped atoms/possible overlapped atoms x e-rmsd. Points with small RMSD are depicted higher than ones with large RMSD. 3D-similarity landscape analysis reveals two ridges along the left and the upper side of the graph