Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology
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 structural i...
| Auteurs principaux: | , , , , , , , |
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| Format: | Journal article |
| Langue: | English |
| Publié: |
BioMed Central
2025
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