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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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Autori principali: Suenaga, Atsushi, Okimoto, Noriaki, Hirano, Yoshinori, Fukui, Kazuhiko
Natura: Artigo
Lingua:Inglês
Pubblicazione: Public Library of Science 2012
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Accesso online: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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