Fig. 1.

Analysis of the DrugBank database. a Percentage of data variance covered by increasing numbers of PC obtained by PCA of MQN-, SMIfp-, APfp-, Xfp- and Sfp-datasets of DrugBank. b Pearson’s correlation coefficient between pairwise euclidean distances in the n-dimensional PC-subspace and the respective original MQN, SMIfp, APfp, Xfp and Sfp fingerprint spaces, calculated from analyzing 36 M molecule pairs in the DrugBank database. c Percentage of the DrugBank database considering all single occupied bins in the original fingerprint space (black), grid points in 3D-space (blue) and pixels in 2D-space (red). A bin is defined as one particular fingerprint value combination. The 3D-spaces were generated by projecting DrugBank onto a grid of 300 × 300 × 300 grid points. The 2D-maps were generated by projecting the DrugBank onto a map of 300 × 300 pixels