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Evaluating the use of absolute binding free energy in the fragment optimisation process
Key to the fragment optimisation process within drug design is the need to accurately capture the changes in affinity that are associated with a given set of chemical modifications. Due to the weakly binding nature of fragments, this has proven to be a challenging task, despite recent advancements i...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814858/ https://www.ncbi.nlm.nih.gov/pubmed/36697714 http://dx.doi.org/10.1038/s42004-022-00721-4 |