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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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Autors principals: Suenaga, Atsushi, Okimoto, Noriaki, Hirano, Yoshinori, Fukui, Kazuhiko
Format: Artigo
Idioma:Inglês
Publicat: Public Library of Science 2012
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3423425/
https://ncbi.nlm.nih.gov/pubmed/22916168
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0042846
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