dptech-corp/Uni-Dock
Uni-Dock: a GPU-accelerated molecular docking program
What it solves
Uni-Dock addresses the slow processing speeds of traditional CPU-based molecular docking programs, which can be a bottleneck in large-scale virtual screening for drug discovery.
How it works
It is a GPU-accelerated molecular docking program that leverages GPU hardware to perform calculations. It supports multiple scoring functions, including vina, vinardo, and ad4, to predict how molecules bind to targets with high accuracy.
Who it’s for
Researchers and scientists in computational chemistry and drug discovery who need to perform ultralarge virtual screening efficiently.
Highlights
- GPU-accelerated performance achieving over 2000-fold speed-up on V100 GPUs compared to single-core CPU AutoDock Vina.
- Supports multiple scoring functions (vina, vinardo, ad4).
- Includes Uni-Dock Tools, a Python package for managing inputs and outputs to simplify virtual screening workflows.
- Accompanied by a standardized benchmark suite for performance and accuracy evaluation.
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