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...
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 |
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Format: | Article |
Language: | English |
Published: |
Nature Portfolio
2023-02-01
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Series: | Scientific Reports |
Online Access: | https://doi.org/10.1038/s41598-023-28785-9 |
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