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Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

Crossref DOI link: https://doi.org/10.1186/s13321-025-00946-0

Published Online: 2025-01-13

Update policy: https://doi.org/10.1007/springer_crossmark_policy

Authors

Ferla, Matteo P.

Sánchez-García, Rubén

Skyner, Rachael E.

Gahbauer, Stefan

Taylor, Jenny C.

von Delft, Frank

Marsden, Brian D.

Deane, Charlotte M.
Funding

Funding for this research was provided by:

Rosetrees Trust award (M940)

Wellcome Trust Core Award (203141/Z/16/Z)

National (UK) Institute for Health Research (Oxford Biomedical Research Centre (BRC))

National (US) Institutes of Health (NIH) through the NIAID Antiviral Drug Discovery (U19AI171399)
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Text and Data Mining valid from 2025-01-13

Version of Record valid from 2025-01-13
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Article History

Received: 6 August 2024

Accepted: 1 January 2025

First Online: 13 January 2025

Declarations

:

: The authors declare no competing interests.

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