A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs)
Fig 2
Evaluation of different binding site comparison tools with respect to the data set of structures with identical sequences.
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 the AUC. Thin lines represent the resulting ROC curve for the scoring scheme that yielded the highest AUC. (A) A slightly higher AUC for SiteAlign was obtained if distance d2 was applied for binding site pair ranking. (B) For the surface-based methods, the Tanimoto (color) for Shaper or VolSite/Shaper and the ColorTanimoto for SiteHopper led to the highest AUC. (C) The use of the Tanimoto coefficient as similarity measure led to the highest AUC for TIFP(PDB). 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.