Blind prediction of charged ligand binding affinities in a model binding site

Predicting absolute protein-ligand binding affinities remains a frontier challenge in ligand discovery and design. This becomes more difficult when ionic interactions are involved, because of the large opposing solvation and electrostatic attraction energies. In a blind test, we examined whether alc...

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Bibliographic Details
Main Authors: Rocklin, Gabriel J., Boyce, Sarah E., Fischer, Marcus, Fish, Inbar, Mobley, David L., Shoichet, Brian K., Dill, Ken A.
Format: Artigo
Language:Inglês
Published: 2013
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3962782/
https://ncbi.nlm.nih.gov/pubmed/23896298
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmb.2013.07.030
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