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Welcome to the AutoDock-GPU wiki!
AutoDock-GPU is an OpenCL implementation of AutoDock LGA.
Main project is hosted under: https://ccsb.scripps.edu/autodock
AutoDock-GPU leverages the embarrassingly parallelism of AutoDock LGA, by processing ligand-receptor poses in parallel over multiple compute units on a GPU device.
Besides the legacy Solis-Wets local search method, AutoDock-GPU adds newly implemented local-search methods based on gradients of the scoring function.
One of these methods, ADADELTA, has proven to increase significantly the docking quality in terms of scores and RMSDs.
AutoDock-GPU is released under the GNU GPL v2 and GNU LGPL v2.1 licenses. See details.
A paper describing the OpenCL implementation and evaluation of AutoDock-GPU is available on the Journal of Chemical Theory and Computation
If you find AutoDock-GPU useful for your work, please cite it as:
@article{autodockgpu,
title={Accelerating autodock4 with gpus and gradient-based local search},
author={Santos-Martins, Diogo and Solis-Vasquez, Leonardo and Tillack, Andreas F and Sanner, Michel F and Koch, Andreas and Forli, Stefano},
journal={Journal of Chemical Theory and Computation},
year={2019},
publisher={ACS Publications}
}
The preprint preceeding this publication is available on ChemRxiv using an earlier version (v1.1) of AutoDock-GPU.
A full list of publications is available here.
If you encounter any issues or have any questions, please use any of the following:
- The GitHub issues page: https://github.com/ccsb-scripps/AutoDock-GPU/issues
You can also contact the main developers via email:
- Diogo Santos-Martins: [email protected]
- Leonardo Solis-Vasquez: [email protected]
- Andreas Tillack: [email protected]
AutoDock for GPUs and other accelerators.