QM/MM As a Tool in Fragment Based Drug Discovery. A Cross-Docking, Rescoring Study of Kinase Inhibitors

@article{Gleeson2009QMMMAA,
  title={QM/MM As a Tool in Fragment Based Drug Discovery. A Cross-Docking, Rescoring Study of Kinase Inhibitors},
  author={Matthew Paul Gleeson and Duangkamol Gleeson},
  journal={Journal of chemical information and modeling},
  year={2009},
  volume={49 6},
  pages={1437-48}
}
The use of QM/MM based methods to optimize and rescore GOLD derived cross-docked protein-ligand poses has been investigated using a range of fragment-like kinase inhibitors where experimental data have been reported. Particular emphasis has been placed on rationalizing the potential benefits of the method in the increasingly popular fragment based drug discovery area. The results of this cross-docking, rescoring study on 9 protein ligand complexes suggest that the hybrid QM/MM calculations… CONTINUE READING
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Assessing the utility of hybrid quantum mechanical / molecular mechanical methods in structure - based drug design

  • M. P. Gleeson, D. Gleeson
  • J . Chem . Inf . Model .
  • 2009

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