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Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure

The calculation of relative free-energy differences between different compounds plays an important role in drug design to identify potent binders for a given protein target. Most rigorous methods based on molecular dynamics simulations estimate the free-energy difference between pairs of ligands. Th...

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Detalles Bibliográficos
Autores principales:	Ries, Benjamin, Normak, Karl, Weiß, R. Gregor, Rieder, Salomé, Barros, Emília P., Champion, Candide, König, Gerhard, Riniker, Sereina
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8907147/ https://www.ncbi.nlm.nih.gov/pubmed/34978000 http://dx.doi.org/10.1007/s10822-021-00436-z

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