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. 2023 Jun 6;13:9204. doi: 10.1038/s41598-023-35671-x

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© The Author(s) 2023

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Graphical abstract. The pipeline consists of three major steps. First (left panel) 48 query complexes of M^pro with co-crystallized ligands are extracted from the PDB. Second (middle panel) the interaction patterns are transformed into one-dimensional fingerprints and screened against the full PDB database resulting in 692 predicted compounds. Third (right panel) these predictions are validated with publicly available data leading to 99 validated compounds that are associated with SARS-CoV-2. The validation implicates a hit rate of at least 15%.