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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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Publicado en:Chem Sci
Main Authors: Aldeghi, Matteo, Heifetz, Alexander, Bodkin, Michael J., Knapp, Stefan, Biggin, Philip C.
Formato: Artigo
Idioma:Inglês
Publicado: Royal Society of Chemistry 2016
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Acceso en liña: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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