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Improved Ligand-Protein Binding Affinity Predictions Using Multiple Binding Modes

Accurate ligand-protein binding affinity prediction, for a set of similar binders, is a major challenge in the lead optimization stage in drug development. In general, docking and scoring functions perform unsatisfactorily in this application. Docking calculations, followed by molecular dynamics sim...

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Bibliografiske detaljer
Main Authors: Stjernschantz, Eva, Oostenbrink, Chris
Format: Artigo
Sprog:Inglês
Udgivet: The Biophysical Society 2010
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2877349/
https://ncbi.nlm.nih.gov/pubmed/20513413
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2010.02.034
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