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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

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Alternative to consensus scoring--a new approach toward the qualitative combination of docking algorithms

Antje Wolf1, Marc Zimmermann, Martin Hofmann-Apitius

  • 1Department of Bioinformatics, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven, 53754 Sankt Augustin, Germany. antje.wolf@scai.fraunhofer.de

Journal of Chemical Information and Modeling
|May 12, 2007
PubMed
Summary

This study compares docking tools FlexX and AutoDock, introducing AutoxX, a combined workflow. AutoxX improves protein-ligand docking accuracy for specific targets, enhancing drug discovery potential.

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