Fragmenstein: Predicting Protein–ligand Structures of Compounds Derived from Known Crystallographic Fragment Hits Using a Strict Conserved-Binding–based Methodology

Matteo P. Ferla,Rubén Sánchez-García, Rachael E. Skyner,Stefan Gahbauer,Jenny C. Taylor,Frank von Delft,Brian D. Marsden, Charlotte M. Deane

Journal of Cheminformatics（2025）

引用 3|浏览2

关键词

Fragment-based drug design,Hit discovery,De novo design,Fragment merging,Fragment linking,Fragment elaboration,Conformer generation,Molecular mechanics

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