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LA-SiGMA Software Distribution

GeauxDock: GPU Accelerated Molecular Docking


GeauxDock is an ultra-fast automated docking program, designed to predict how small ligands bind to pharmacologically relevant macromolecules. GeauxDock employs a novel hybrid force field and a Monte Carlo protocol for the efficient sampling of conformational space.

GeauxDock has applications in:

  1. ligand virtual screening
  2. structure-based drug design
  3. drug repositioning and polypharmacology


GeauxDock has been tuned for NVidia Fermi- and Kepler-Generation Graphics processing units (GPUs).


This package contains the source code and sample data.


The accelerator ports of this code were developed by Ye Fang, Yun Ding, with assistance from Wei Feinstein, David Koppelman, Juana Moreno, Daniel Case, J. Ramanujam, Michal Brylinski and Mark Jarrell.

Downloading and Installation