Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets

@article{Volkamer2010AnalyzingTT,
  title={Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets},
  author={Andrea Volkamer and Axel Griewel and Thomas Grombacher and Matthias Rarey},
  journal={Journal of chemical information and modeling},
  year={2010},
  volume={50 11},
  pages={2041-52}
}
Automated prediction of protein active sites is essential for large-scale protein function prediction, classification, and druggability estimates. In this work, we present DoGSite, a new structure-based method to predict active sites in proteins based on a Difference of Gaussian (DoG) approach which originates from image processing. In contrast to existing methods, DoGSite splits predicted pockets into subpockets, revealing a refined description of the topology of active sites. DoGSite… CONTINUE READING