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An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design

Flavio Ballante1, Garland R Marshall1

  • 1Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine , St. Louis, Missouri 63110, United States.

Journal of Chemical Information and Modeling
|December 20, 2015
PubMed
Summary

New tools, Clusterizer and DockAccessor, automate the analysis of molecular docking accuracy (DA) and pose extrapolation. These methods aid in selecting optimal docking protocols for drug design and virtual screening.

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