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Is structure based drug design ready for selectivity optimization?

Alchemical free energy calculations are now widely used to drive or maintain potency in small molecule lead optimization with a roughly 1 kcal/mol accuracy. Despite this, the potential to use free energy calculations to drive optimization of compound selectivity among two similar targets has been re...

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Detalles Bibliográficos
Autores principales:	Albanese, Steven K., Chodera, John D., Volkamer, Andrea, Keng, Simon, Abel, Robert, Wang, Lingle
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8310368/ https://www.ncbi.nlm.nih.gov/pubmed/33119284 http://dx.doi.org/10.1021/acs.jcim.0c00815

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