Connectivity and binding-site recognition: Applications relevant to drug design

  title={Connectivity and binding-site recognition: Applications relevant to drug design},
  author={Christopher J. R. Illingworth and Paul D. Scott and Kevin E. B. Parkes and Christopher R. Snell and Matthew P. Campbell and Christopher A. Reynolds},
  journal={Journal of computational chemistry},
  volume={31 15},
Here, we describe a family of methods based on residue-residue connectivity for characterizing binding sites and apply variants of the method to various types of protein-ligand complexes including proteases, allosteric-binding sites, correctly and incorrectly docked poses, and inhibitors of protein-protein interactions. Residues within ligand-binding sites have about 25% more contact neighbors than surface residues in general; high-connectivity residues are found in contact with the ligand in… CONTINUE READING

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