Improved protein-ligand binding affinity prediction by using a curvature-dependent surface-area model

@article{Cao2014ImprovedPB,
  title={Improved protein-ligand binding affinity prediction by using a curvature-dependent surface-area model},
  author={Yang Cao and Lei Li},
  journal={Bioinformatics},
  year={2014},
  volume={30 12},
  pages={
          1674-80
        }
}
MOTIVATION Hydrophobic effect plays a pivotal role in most protein-ligand binding. State-of-the-art protein-ligand scoring methods usually treat hydrophobic free energy as surface tension, which is proportional to interfacial surface area for simplicity and efficiency. However, this treatment ignores the role of molecular shape, which has been found very important by either experimental or theoretical studies. RESULTS We propose a new empirical scoring function, named Cyscore. Cyscore… 

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