Journal of Computer-Aided Molecular Design

, Volume 15, Issue 10, pp 873–881 | Cite as

A comparative docking study and the design of potentially selective MMP inhibitors

  • Stephen Hanessian
  • Nicolas Moitessier
  • Eric Therrien

Abstract

As part of a program aimed at the design and synthesis of constrained MMP inhibitors, a survey of the reported X-ray and NMR structures of MMP/inhibitor complexes was performed, revealing mutations of key amino acids at different subsites between MMPs. A comparative study of fully automated docking programs AutoDock and DOCK in closely approximating the X-ray crystal structures of ten selected MMP inhibitors was performed. AutoDock proved to be highly reliable, efficient and predictive for a set of inhibitors with less than six atom types.

AutoDock DOCK docking drug design GRID MMP 

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Copyright information

© Kluwer Academic Publishers 2001

Authors and Affiliations

  • Stephen Hanessian
    • 1
  • Nicolas Moitessier
    • 1
  • Eric Therrien
    • 1
  1. 1.Department of ChemistryUniversité de MontréalMontréalCANADA

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