Accounting for conformational variability in protein-ligand docking with NMR-guided rescoring.

@article{Skjrven2013AccountingFC,
  title={Accounting for conformational variability in protein-ligand docking with NMR-guided rescoring.},
  author={Lars Skj{\ae}rven and Luca Codutti and Andrea Angelini and Manuela Grimaldi and Dorota Latek and Peter Monecke and Matthias K. Dreyer and Teresa Carlomagno},
  journal={Journal of the American Chemical Society},
  year={2013},
  volume={135 15},
  pages={5819-27}
}
A key component to success in structure-based drug design is reliable information on protein-ligand interactions. Recent development in NMR techniques has accelerated this process by overcoming some of the limitations of X-ray crystallography and computational protein-ligand docking. In this work we present a new scoring protocol based on NMR-derived interligand INPHARMA NOEs to guide the selection of computationally generated docking modes. We demonstrate the performance in a range of… CONTINUE READING

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