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

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

Abstract Current strategies centred on either merging or linking initial hits from fragment-based drug design (FBDD) crystallographic screens generally do not fully leaverage 3D structural information. We show that an algorithmic approach (Fragmenstein) that ‘stitches’ the ligand atoms from this str...

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Bibliographic Details
Main Authors: Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane
Format: Article
Language:English
Published: BMC 2025-01-01
Series:Journal of Cheminformatics
Subjects:
Fragment-based drug design
Hit discovery
De novo design
Fragment merging
Fragment linking
Fragment elaboration
Online Access:https://doi.org/10.1186/s13321-025-00946-0
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