Evaluating the use of absolute binding free energy in the fragment optimisation process
Fragment-based drug design is an effective approach to identifying potential binders for a given target protein, but accurately capturing changes in affinity associated with a given set of chemical modifications remains challenging. Here, the authors evaluate the use of absolute binding free energy...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-09-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-022-00721-4 |