LA-SiGMA Software Distribution
GeauxDock: GPU Accelerated Molecular Docking
Purpose
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:
- ligand virtual screening
- structure-based drug design
- drug repositioning and polypharmacology
Systems
GeauxDock has been tuned for NVidia Fermi- and Kepler-Generation Graphics processing units (GPUs).
Contents
This package contains the source code and sample data.
Acknowledgments
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
Distribution Package (2.379 MB)