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 |
| Summary: | 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 calculations in guiding fragment optimisation decisions, finding that such calculations can usefully guide fragment elaborations to maximise affinity. |
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| ISSN: | 2399-3669 |