Predicting binding affinities of protein ligands from three-dimensional models: application to peptide binding to class I major histocompatibility proteins.

@article{Rognan1999PredictingBA,
  title={Predicting binding affinities of protein ligands from three-dimensional models: application to peptide binding to class I major histocompatibility proteins.},
  author={Didier Rognan and Sanne Lauemoller and {\AA}sa Holm and S\oren Buus and Vincenzo Tschinke},
  journal={Journal of medicinal chemistry},
  year={1999},
  volume={42 22},
  pages={4650-8}
}
A simple and fast free energy scoring function (Fresno) has been developed to predict the binding free energy of peptides to class I major histocompatibility (MHC) proteins. It differs from existing scoring functions mainly by the explicit treatment of ligand desolvation and of unfavorable protein-ligand contacts. Thus, it may be particularly useful in predicting binding affinities from three-dimensional models of protein-ligand complexes. The Fresno function was independently calibrated for… CONTINUE READING

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