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Assessment of Programs for Ligand Binding Affinity Prediction

The prediction of the binding free energy between a ligand and a protein is an important component in the virtual screening and lead optimization of ligands for drug discovery. To determine the quality of current binding free energy estimation programs, we examined FlexX, X-Score, AutoDock and BLEEP...

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Autors principals: KIM, RYANGGUK, SKOLNICK, JEFFREY
Format: Artigo
Idioma:Inglês
Publicat: 2008
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC2702145/
https://ncbi.nlm.nih.gov/pubmed/18172838
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.20893
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