# Vina-GPU-2.0

**Repository Path**: vaster4/Vina-GPU-2.0

## Basic Information

- **Project Name**: Vina-GPU-2.0
- **Description**: tring to improve vina using FIRE algorithm
- **Primary Language**: C++
- **License**: Apache-2.0
- **Default Branch**: luo
- **Homepage**: https://github.com/DeltaGroupNJUPT/Vina-GPU-2.0.git
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2023-11-10
- **Last Updated**: 2023-11-10

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# Vina-GPU 2.0
[NEWS] We have released [Vina-GPU 2.1](https://github.com/DeltaGroupNJUPT/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+
Vina-GPU+ further accelerates Vina-GPU and facilitates single receptor-multi-ligand docking.
The compile and run process is described in [here](https://github.com/DeltaGroupNJUPT/Vina-GPU-2.0/tree/main/Vina-GPU%2B).

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).

## QuickVina 2-GPU
The compile and run process is described in [here](https://github.com/DeltaGroupNJUPT/QuickVina2-GPU).

## QuickVina-W-GPU
The compile and run process is described in [here](https://github.com/DeltaGroupNJUPT/QVina-W-GPU).

## Graphic User Interface (GUI)
A graphic user interface (GUI) is provided for users on **Windows** OS
1. first make sure that  `Vina-GPU2.0.exe` can run on a terminal
2. put the `Vina-GPU2.0.exe` and all `.bin` formatted files in `./Vina-GPU-2.0/GUI/exec` and overwrite the original files
3. run the `Vina-GPU2.0.exe`file within  `./Vina-GPU-2.0/GUI` to start up the Vina-GPU 2.0 GUI
4. select docking methods
5. select the input and output files
6. set the box center, the box size, thread and search_depth
7. click the `start` button to run Vina-GPU 2.o
8. click `score` button to get docking scores

## Citation
* 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