Comparative binding energy analysis for binding affinity and target selectivity prediction.

@article{Henrich2010ComparativeBE,
  title={Comparative binding energy analysis for binding affinity and target selectivity prediction.},
  author={Stefan Henrich and Isabella Feierberg and Ting Wang and Niklas Blomberg and Rebecca C. Wade},
  journal={Proteins},
  year={2010},
  volume={78 1},
  pages={135-53}
}
A major challenge in drug design is to obtain compounds that bind selectively to their target receptors and do not cause side-effects by binding to other similar receptors. Here, we investigate strategies for applying COMBINE (COMparative BINding Energy) analysis, in conjunction with PIPSA (Protein Interaction Property Similarity Analysis) and ligand docking methods, to address this problem. We evaluate these approaches by application to diverse sets of inhibitors of three structurally related… CONTINUE READING