Redesigning Vina@QNLM for Ultra-Large-Scale Molecular Docking and Screening on a Sunway Supercomputer
Ultra-large-scale molecular docking can improve the accuracy of lead compounds in drug discovery. In this study, we developed a molecular docking piece of software, Vina@QNLM, which can use more than 4,80,000 parallel processes to search for potential lead compounds from hundreds of millions of comp...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2021-10-01
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| Series: | Frontiers in Chemistry |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2021.750325/full |