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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...
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| Publié dans: | Chem Sci |
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| Auteurs principaux: | , , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
Royal Society of Chemistry
2016
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4700411/ https://ncbi.nlm.nih.gov/pubmed/26798447 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c5sc02678d |
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