AutoDock-GPU¶
OpenCL and Cuda accelerated version of AutoDock. It leverages its embarrasingly parallelizable LGA by processing ligand-receptor poses in parallel over multiple compute units. AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.
homepage: https://github.com/ccsb-scripps/AutoDock-GPU
| version | versionsuffix | toolchain |
|---|---|---|
1.5.3 |
-CUDA-11.3.1 |
GCC/10.3.0 |
1.5.3 |
-CUDA-11.7.0 |
GCC/11.3.0 |
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