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An NMR-based scoring function improves the accuracy of binding pose predictions by docking by two orders of magnitude

Low-affinity ligands can be efficiently optimized into high-affinity drug leads by structure based drug design when atomic-resolution structural information on the protein/ligand complexes is available. In this work we show that the use of a few, easily obtainable, experimental restraints improves t...

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Main Authors: Orts, Julien (Author) , Bartoschek, Stefan (Author) , Griesinger, Christian (Author) , Monecke, Peter (Author) , Carlomagno, Teresa (Author)
Format: Article (Journal)
Language:English
Published: 2012
In: Journal of biomolecular NMR
Year: 2012, Volume: 52, Issue: 1, Pages: 23-30
ISSN:1573-5001
DOI:10.1007/s10858-011-9590-5
Online Access:Verlag, kostenfrei, Volltext: http://dx.doi.org/10.1007/s10858-011-9590-5
Verlag, kostenfrei, Volltext: https://doi.org/10.1007/s10858-011-9590-5
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Author Notes:Julien Orts, Stefan Bartoschek, Christian Griesinger, Peter Monecke, Teresa Carlomagno

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