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AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection.
Sci Rep. 2023 Feb 6;13(1):2105. doi: 10.1038/s41598-023-28785-9.
Sci Rep. 2023.
PMID: 36747041
Free PMC article.
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
Clyde A, Galanie S, Kneller DW, Ma H, Babuji Y, Blaiszik B, Brace A, Brettin T, Chard K, Chard R, Coates L, Foster I, Hauner D, Kertesz V, Kumar N, Lee H, Li Z, Merzky A, Schmidt JG, Tan L, Titov M, Trifan A, Turilli M, Van Dam H, Chennubhotla SC, Jha S, Kovalevsky A, Ramanathan A, Head MS, Stevens R.
Clyde A, et al. Among authors: babuji y.
J Chem Inf Model. 2022 Jan 10;62(1):116-128. doi: 10.1021/acs.jcim.1c00851. Epub 2021 Nov 18.
J Chem Inf Model. 2022.
PMID: 34793155
Free article.
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