GeauxDock: GPU Accelerated Molecular Docking
A LA-SiGMA Software Distribution
Copyright 2016 Louisiana State University
Introduction
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.
A full featured version of GeauxDock runs on the following device:
- Multi-core CPU
- Xeon Phi
- Nvidia GPU (require CC > 3.0), tunned for Kepler GK110 and Maxwell 2.0
This branch of code is significnatly simplified for quickly developing new features. The GPU computation is not available in this branch.
GeauxDock has applications in:
- ligand virtual screening
- structure-based drug design
- drug repositioning and polypharmacology
Step-by-step setup and operating instructions can be found in doc/instructions.txt.
The Official site of GeauxDock project is here http://lasigma.loni.org/package/dock/
For the latest version and other resources visit https://github.com/Yeahhhh/geauxdock_cpumic
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.