AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

Abstract Protein-ligand docking is a computational method for identifying drug leads. The method is capable of narrowing a vast library of compounds down to a tractable size for downstream simulation or experimental testing and is widely used in drug discovery. While there has been progress in accel...

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Bibliographic Details
Main Authors: Austin Clyde, Xuefeng Liu, Thomas Brettin, Hyunseung Yoo, Alexander Partin, Yadu Babuji, Ben Blaiszik, Jamaludin Mohd-Yusof, Andre Merzky, Matteo Turilli, Shantenu Jha, Arvind Ramanathan, Rick Stevens
Format: Article
Language:English
Published: Nature Portfolio 2023-02-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-023-28785-9

Internet

https://doi.org/10.1038/s41598-023-28785-9

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