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Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations

The Drug Design Data Resource (D3R) consortium organises blinded challenges to address the latest advances in computational methods for ligand pose prediction, affinity ranking, and free energy calculations. Within the context of the second D3R Grand Challenge several blinded binding free energies p...

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Detalles Bibliográficos
Autores principales:	Mey, Antonia S. J. S., Jiménez, Jordi Juárez, Michel, Julien
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2017
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5767197/ https://www.ncbi.nlm.nih.gov/pubmed/29134431 http://dx.doi.org/10.1007/s10822-017-0083-9

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