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Molecules, Vol. 27, Pages 3041: Accelerating AutoDock Vina with GPUs
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Jiansheng Wu
AutoDock Vina is one of the most popular molecular docking tools. In the latest benchmark CASF-2016 for comparative assessment of scoring functions, AutoDock Vina won the best docking power among all the docking tools. Modern drug discovery is facing a common scenario of large virtual screening of drug hits from huge compound databases. Due to the seriality characteristic of the AutoDock Vina algorithm, there is no successful report on its parallel acceleration with GPUs. Current acceleration of AutoDock Vina typically relies on the stack of computing power as well as the allocation of resource and ta...
Source: Molecules - May 9, 2022 Category: Chemistry Authors: Shidi Tang Ruiqi Chen Mengru Lin Qingde Lin Yanxiang Zhu Ji Ding Haifeng Hu Ming Ling Jiansheng Wu Tags: Article Source Type: research
