A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs)
Fig 4
Evaluation of different binding site comparison tools with respect to the data set of NMR structures.
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 highest AUC was obtained for SiteAlign when using distance d1. (B) All Shaper comparisons led to higher AUCs for the scoring measure Tanimoto (color). SiteEngine results slightly improved the AUC for the distance scoring scheme. 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.