A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs)
Fig 8
Evaluation of different binding site comparison tools with respect to the data set of Kahraman structures [63] after the exclusion of phosphate binding sites.
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. (A) The best AUC for SiteAlign resulted from the d1 distance (thin red line). (B) For ProBiS, VolSite/Shaper, SiteEngine, and SiteHopper the scores SVA, Tanimoto (color), TotalScore, and ShapeTanimoto yielded the best AUC values (thin lines). (C) For TIFP(PDB), the use of the Hamming distance led to the best results with respect to AUC (thin line). 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.