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DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment
Andrea Volkamer1, Daniel Kuhn, Friedrich Rippmann
1Center for Bioinformatics, University of Hamburg, Bundesstr, Germany.
Bioinformatics (Oxford, England)
|May 26, 2012
Summary
Drug discovery projects often fail due to undruggable targets. A new tool, DoGSiteScorer, automates target assessment by predicting protein pockets and estimating druggability, aiding drug development.
Area of Science:
- Computational chemistry and structural biology.
- Drug discovery and medicinal chemistry.
Background:
- Drug discovery projects frequently encounter failure due to the identification of undruggable targets.
- Advancements in protein structure elucidation enable automated structure-based target assessment.
Purpose of the Study:
- To introduce DoGSiteScorer, an automated tool for predicting, characterizing, and estimating the druggability of protein pockets.
- To provide a web server for accessible use of the DoGSiteScorer tool.
Main Methods:
- Pocket prediction algorithms.
- Protein pocket characterization.
- Druggability estimation algorithms.
Main Results:
- DoGSiteScorer successfully predicts and characterizes protein pockets.
- The tool provides an estimation of the druggability of predicted pockets.
- A web server has been developed for easy access to DoGSiteScorer.
Conclusions:
- Automated structure-based target assessment is feasible and can mitigate drug discovery failures.
- DoGSiteScorer offers a valuable resource for researchers in drug discovery.
- The DoGSiteScorer web server facilitates the assessment of potential drug targets.
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