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Automated relative binding free energy calculations from SMILES to ΔΔG

In drug discovery, computational methods are a key part of making informed design decisions and prioritising experiments. In particular, optimizing compound affinity is a central concern during the early stages of development. In the last 10 years, alchemical free energy (FE) calculations have trans...

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Detalles Bibliográficos
Autores principales:	Moore, J. Harry, Margreitter, Christian, Janet, Jon Paul, Engkvist, Ola, de Groot, Bert L., Gapsys, Vytautas
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10140266/ https://www.ncbi.nlm.nih.gov/pubmed/37106032 http://dx.doi.org/10.1038/s42004-023-00859-9

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