Importance of ligand reorganization free energy in protein-ligand binding-affinity prediction.

@article{Yang2009ImportanceOL,
  title={Importance of ligand reorganization free energy in protein-ligand binding-affinity prediction.},
  author={Chao-yie Yang and Haiying Sun and Jianyong Chen and Z. Nikolovska-Coleska and Shaomeng Wang},
  journal={Journal of the American Chemical Society},
  year={2009},
  volume={131 38},
  pages={13709-21}
}
Accurate prediction of the binding affinities of small-molecule ligands to their biological targets is fundamental for structure-based drug design but remains a very challenging task. In this paper, we have performed computational studies to predict the binding models of 31 small-molecule Smac (the second mitochondria-derived activator of caspase) mimetics to their target, the XIAP (X-linked inhibitor of apoptosis) protein, and their binding affinities. Our results showed that computational… CONTINUE READING

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