QM assisted ML for 19F NMR chemical shift prediction
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery
Link
https://link.springer.com/content/pdf/10.1007/s10822-023-00542-0.pdf
Reference46 articles.
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3. Walsh L, Erlanson DA, de Esch IJP, Jahnke W, Woodhead A, Wren E (2023) Fragment-to-lead medicinal chemistry publications in 2021. J Med Chem 66(2):1137–1156. https://doi.org/10.1021/acs.jmedchem.2c01827
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5. Vulpetti A, Lingel A, Dalvit C, Schiering N, Oberer L, Henry C, Lu Y (2022) Efficient screening of target-specific selected compounds in mixtures by 19F NMR binding assay with predicted 19F NMR chemical shifts. ChemMedChem 17(13):e202200163. https://doi.org/10.1002/cmdc.202200163
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