Rapid and accurate prediction and scoring of water molecules in protein binding sites.
Water plays a critical role in ligand-protein interactions. However, it is still challenging to predict accurately not only where water molecules prefer to bind, but also which of those water molecules might be displaceable. The latter is often seen as a route to optimizing affinity of potential dru...
| Auteurs principaux: | , , |
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| Format: | Journal article |
| Langue: | English |
| Publié: |
Public Library of Science
2012
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