A LA-SiGMA Software Distribution
GeauxDock: GPU Accelerated Molecular Docking
Version 20160328
Copyright 2014 Louisiana State University
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.
The codes have been tuned for NVidia Fermi and Kepler generation graphics
processing units (GPUs).
GeauxDock has applications in:
1. ligand virtual screening
2. structure-based drug design
3. drug repositioning and polypharmacology
Step-by-step setup and operating instructions can be found in
doc/instructions.txt.
For the latest version and other resources visit
http://lasigma.loni.org/package/dock/
LA-SiGMA, the Louisiana Alliance for Simulation-Guided Materials
Applications, is a statewide interdisciplinary collaboration of
material and computer scientists developing computational resources
tuned for the latest generation of accelerator-equipped systems. The
Alliance also develops graduate curricula and is engaged in multiple
outreach activities. Visit us at http://lasigma.loni.org .
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.
This work was supported in part by the National Science Foundation
under the NSF EPSCoR Cooperative Agreement No. EPS-1003897 with
additional support from the Louisiana Board of Regents.