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Evaluation of different binding site comparison tools with respect to the data set of successful applications.

By Christiane Ehrt (2618353), Tobias Brinkjost (2618350) and Oliver Koch (382222)

Abstract

<p>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) SiteAlign yielded a slightly better AUC if the distance d1 was used (thin line). (B) The best AUC values for ProBis, Shaper, Shaper(PDB), VolSite/Shaper, VolSite/Shaper(PDB), SiteEngine, and SiteHopper resulted from the scoring measures Zscore, Tanimoto (color), Tanimoto (color), Tanimoto (color), Tanimoto (color), TotalScore, and ShapeTanimoto, respectively (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.</p

Topics: Biophysics, Biochemistry, Cell Biology, Molecular Biology, Cancer, Infectious Diseases, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, elucidate strengths, benchmark sets, data sets, binding site comparison methodologies, binding sites, Various stages, protein-ligand binding sites, binding site modeling approaches, Specific evaluation data sets, Cavity Comparison Tools, polypharmacological effects, comparison algorithms, chemical biology research, site similarities, cavity comparison methods, choice, benchmark study, binding site comparison
Year: 2018
DOI identifier: 10.1371/journal.pcbi.1006483.g013
OAI identifier: oai:figshare.com:article/7315829
Provided by: FigShare
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