AutoDock- GPU

The AutoDock-GPU Suite is a growing collection of methods for computational docking and virtual screening, for use in structure-based drug discovery and exploration of the basic mechanisms of biomolecular structure and function. More info on AutoDock-GPU be located at and official github page

See here for a document describing prerequisites and setup steps for all HPC containers and instructions for pulling NGC containers.

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Thanks for sharing the details about the AutoDock-GPU Suite. It’s an exciting set of tools for computational docking and virtual screening, specifically designed for structure-based drug discovery and exploring biomolecular structure and function. It’s great to see the advancements in this field!