A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs)
Fig 6
Evaluation of different binding site comparison tools with respect to data set 3 (five substitutions by physicochemically different residues).
A-C) The ROC curves for residue- (A), surface- (B), and interaction-based (C) comparison methods. The name of the tool is colored according to its corresponding ROC curve. The binding site comparison tools are sorted in descending order with respect to their AUC. (A) PocketMatch showed the best AUC for the score PMScoremin (thin orange line). (B) The scores SVA, RefTversky (color), RefTversky (color), RefTversky (color), RefTversky (color), and ColorTanimoto led to the highest AUC values for ProBiS, Shaper, Shaper(PDB), VolSite/Shaper, VolSite/Shaper(PDB), and SiteHopper, respectively (thin lines). (C) The highest AUC was obtained for IsoMIF and TIFP(PDB) when using taniM and the Tanimoto coefficient as similarity measure (thin lines). D-F) EFs for residue- (D), surface- (E), and interaction-based (F) comparison methods. A linear color gradient ranging from white for the highest value to gray to black for the lowest value was applied for the EFs at different percentages of screened data set.