Hydrogen placement in protein-ligand complexes under consideration of tautomerism
2011
Predicting Hydrogen Positions in Protein-Ligand Complexes
publication
Author Information
Author(s): Bietz S, Urbaczek S, Rarey M
Primary Institution: ZBH – Center for Bioinformatics, University of Hamburg
Hypothesis
Can we improve the prediction of hydrogen positions in protein-ligand complexes by considering tautomerism?
Conclusion
The new method enhances the automatic prediction of hydrogen positions by accounting for tautomeric variability in ligands.
Supporting Evidence
- The method allows for the prediction of hydrogen positions in ligands with similar stability.
- It integrates a tautomerism model into the hydrogen placement application Protoss.
Takeaway
This study helps scientists figure out where hydrogen atoms should go in complex molecules, which is important for understanding how drugs work.
Methodology
A new method for predicting hydrogen positions that considers different tautomeric states of ligands.
Digital Object Identifier (DOI)
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