Ligand-Protein Cross-Docking with Water Molecules

Abstract

The accuracy of ligand-protein docking may be affected by the presence of water molecules on the surface of the protein. Cross-docking simulations have been performed on a number of ligand-protein complexes for various proteins whose crystal structures contain water molecules in their binding sites. Only common sets of water molecules found in the binding site of the proteins were considered. A statistically significant overall increase in accuracy was observed when water molecules were included in cross-docking simulations. These results confirm the importance of including water molecules whenever possible in ligand-protein docking simulations.

DOI: 10.1021/ci900345h

Statistics

02040602011201220132014201520162017
Citations per Year

65 Citations

Semantic Scholar estimates that this publication has received between 11 and 228 citations based on the available data.

See our FAQ for additional information.

Cite this paper

@article{Thilagavathi2010LigandProteinCW, title={Ligand-Protein Cross-Docking with Water Molecules}, author={Ramasamy Thilagavathi and Ricardo L. Mancera}, journal={Journal of chemical information and modeling}, year={2010}, volume={50 3}, pages={415-21} }