Updates are available Correction dated 2026-03-27
Click to view Correction: https://doi.org/10.1186/s13321-026-01181-x
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Authors
Smit, Ines https://orcid.org/0000-0002-1772-6487
Adasme, Melissa F. https://orcid.org/0000-0003-2217-4629
Manners, Emma https://orcid.org/0000-0001-7875-1259
Corbett, Sybilla https://orcid.org/0000-0002-1242-1481
Bosc, Nicolas https://orcid.org/0000-0003-3562-1328
Do, Hoang-My-Anh
Leach, Andrew R. https://orcid.org/0000-0001-8178-0253
O’Boyle, Noel M. https://orcid.org/0000-0003-4879-2003
Zdrazil, Barbara https://orcid.org/0000-0001-9395-1515
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Funding
Funding for this research was provided by:
Wellcome Trust (104104/A/14/Z)
Wellcome Trust (228142/Z/23/Z)
Innovative Medicines Initiative (875510)
EMBL´s European Bioinformatics Institute (EMBL-EBI)
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Article History
Received: 5 September 2025
Accepted: 31 January 2026
First Online: 12 February 2026
Change Date: 27 March 2026
Change Type: Correction
Change Details: A Correction to this paper has been published:
Change Details: https://doi.org/10.1186/s13321-026-01181-x
Declarations
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: Barbara Zdrazil is Co-Editor-in-Chief of the Journal of Cheminformatics. B.Z. did not partcipate in the peer review or decision making process for this article.
