Uni-Dock

Uni-Dock is a GPU-accelerated molecular docking program developed by DP Technology. It supports various scoring functions including vina, vinardo, and ad4. Uni-Dock achieves more than 2000-fold speed-up on V100 GPU with high-accuracy compared with the AutoDock Vina running in single CPU core. The paper has been accepted by JCTC (doi: 10.1021/acs.jctc.2c01145).

Uni-Dock joins the DeepModeling community, a community devoted of AI for science, as an incubating level project. Learn more about DeepModeling

Please check unidock folder for installing instructions, source codes, and usage.

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Uni-Dock Tools is a Python package developed to handle the inputs and outputs of Uni-Dock. It is committed to support more input formats and scoring functions. We hope it could be an easy-to-use virtual screening workflow for users with diversed backgrounds.

Please check unidock_tools folder for installing instructions, source codes, and usage.

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To evaluate the performance and accuracy under a uniform standard, we created Uni-Dock Benchmarks based on public datasets and papers. The benchmarks are publicly available at https://github.com/dptech-corp/Uni-Dock-Benchmarks.

Changelog

• 2025-03-10: Relicense the entire repository under Apache 2.0.
• 2024-02-29: Release Uni-Dock v1.1 and Uni-Dock Tools.
• 2023-08-21: Upload source codes of Uni-Dock.
• 2023-08-14: Add Uni-Dock Tools to support SDF format input for vina and vinardo scoring functions.

License

Uni-Dock is licensed under the Apache License 2.0.

Previously, the unidock/ directory was licensed under LGPL 3, but as of March 10, 2025, the entire repository has been relicensed under Apache 2.0 for better consistency and compatibility.

Citation

If you used Uni-Dock in your work, please cite:

Yu, Y., Cai, C., Wang, J., Bo, Z., Zhu, Z., & Zheng, H. (2023). Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.2c01145