Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring

@article{Zhu2014DockingCI,
  title={Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring},
  author={Kai Zhu and Kenneth W. Borrelli and Jeremy R. Greenwood and Tyler Day and Robert Abel and Ramy Farid and Edward Harder},
  journal={Journal of chemical information and modeling},
  year={2014},
  volume={54 7},
  pages={1932-40}
}
Although many popular docking programs include a facility to account for covalent ligands, large-scale systematic docking validation studies of covalent inhibitors have been sparse. In this paper, we present the development and validation of a novel approach for docking and scoring covalent inhibitors, which consists of conventional noncovalent docking, heuristic formation of the covalent attachment point, and structural refinement of the protein-ligand complex. This approach combines the… CONTINUE READING

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