[NEWS] We have released Vina-GPU 2.1, which provides more speed targeting on virtual screening!
Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs. Vina-GPU 2.0 includes the following three docking methods,including Vina-GPU+,QuickVina 2-GPU and QuickVina-W-GPU.
Vina-GPU+ further accelerates Vina-GPU and facilitates single receptor-multi-ligand docking. The compile and run process is described in here.
If you would like to develop and build Vina-GPU+ from source please look at README.md(https://github.com/DeltaGroupNJUPT/Vina-GPU-2.0/blob/main/Vina-GPU%2B/README.md).
The compile and run process is described in here.
The compile and run process is described in here.
A graphic user interface (GUI) is provided for users on Windows OS
- first make sure that
Vina-GPU2.0.exe
can run on a terminal - put the
Vina-GPU2.0.exe
and all.bin
formatted files in./Vina-GPU-2.0/GUI/exec
and overwrite the original files - run the
Vina-GPU2.0.exe
file within./Vina-GPU-2.0/GUI
to start up the Vina-GPU 2.0 GUI - select docking methods
- select the input and output files
- set the box center, the box size, thread and search_depth
- click the
start
button to run Vina-GPU 2.o - click
score
button to get docking scores
- Ding, Ji et al. “Vina-GPU 2.0: Further Accelerating AutoDock Vina and Its Derivatives with Graphics Processing Units.” Journal of chemical information and modeling vol. 63,7 (2023): 1982-1998. doi:10.1021/acs.jcim.2c01504
- Tang, Shidi et al. “Accelerating AutoDock Vina with GPUs.” Molecules (Basel, Switzerland) vol. 27,9 3041. 9 May. 2022, doi:10.3390/molecules27093041