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Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations

[Image: see text] Binding selectivity is a requirement for the development of a safe drug, and it is a critical property for chemical probes used in preclinical target validation. Engineering selectivity adds considerable complexity to the rational design of new drugs, as it involves the optimizatio...

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Detalles Bibliográficos
Autores principales:	Aldeghi, Matteo, Heifetz, Alexander, Bodkin, Michael J., Knapp, Stefan, Biggin, Philip C.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2016
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5253712/ https://www.ncbi.nlm.nih.gov/pubmed/28009512 http://dx.doi.org/10.1021/jacs.6b11467

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