Correcting the impact of docking pose generation error on binding affinity prediction.

Journal: BMC bioinformatics
PMID: 28185549

Abstract

BACKGROUND: Pose generation error is usually quantified as the difference between the geometry of the pose generated by the docking software and that of the same molecule co-crystallised with the considered protein. Surprisingly, the impact of this error on binding affinity prediction is yet to be systematically analysed across diverse protein-ligand complexes.

Authors

  • Hongjian Li
    Department of Computer Science and Engineering, Chinese University of Hong Kong, Hong Kong, China.
  • Kwong-Sak Leung
    Department of Computer Science and Engineering, Chinese University of Hong Kong, Hong Kong, China.
  • Man-Hon Wong
    Department of Computer Science and Engineering, Chinese University of Hong Kong, Hong Kong, China.
  • Pedro J Ballester
    Cancer Research Center of Marseille, INSERM U1068, Marseille, France; Institut Paoli-Calmettes, Marseille, France; Aix-Marseille Université, Marseille, France; Cancer Research Center of Marseille UMR7258, Marseille, France.

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