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- research-articleJuly 2018
Accelerating AutoDock Vina with Containerization
PEARC '18: Proceedings of the Practice and Experience on Advanced Research Computing: Seamless CreativityArticle No.: 36, Pages 1–5https://doi.org/10.1145/3219104.3219154Molecular docking is an important step in the drug discovery process and uses computing resources to simulate how molecules bind together. While searching for potential drugs, often millions of molecules are tested, requiring hundreds of thousands of CPU ...