Accurate calculation of the absolute free energy of binding for drug molecules
Accurate prediction of binding affinities has been a central goal of computational chemistry for decades, yet remains elusive. Despite good progress, the required accuracy for use in a drug-discovery context has not been consistently achieved for drug-like molecules. Here, we perform absolute free e...
| Principais autores: | , , , , |
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| Formato: | Journal article |
| Publicado em: |
Royal Society of Chemistry
2015
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