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An Efficient Computational Method for Calculating Ligand Binding Affinities

Virtual compound screening using molecular docking is widely used in the discovery of new lead compounds for drug design. However, the docking scores are not sufficiently precise to represent the protein-ligand binding affinity. Here, we developed an efficient computational method for calculating pr...

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Detalles Bibliográficos
Autores principales:	Suenaga, Atsushi, Okimoto, Noriaki, Hirano, Yoshinori, Fukui, Kazuhiko
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Public Library of Science 2012
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3423425/ https://www.ncbi.nlm.nih.gov/pubmed/22916168 http://dx.doi.org/10.1371/journal.pone.0042846

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