GRIND-based 3D-QSAR to predict inhibitory activity for similar enzymes, OSC and SHC.

  title={GRIND-based 3D-QSAR to predict inhibitory activity for similar enzymes, OSC and SHC.},
  author={G. Ermondi and G. Caron},
  journal={European journal of medicinal chemistry},
  volume={43 7},
  • G. Ermondi, G. Caron
  • Published 2008
  • Chemistry, Medicine
  • European journal of medicinal chemistry
  • GRIND-based 3D-QSAR methods are widely used in modern medicinal chemistry, since they are alignment-independent and almost completely automated. Nevertheless, their efficacy in predicting different biological activities for a single data set of compounds remains to be explored. In this study we explore the capabilities and limits of ALMOND procedure to predict the inhibitor potency of a series a non-terpenoid squalenehopene cyclase (SHC) inhibitors, and compare the results with recently… CONTINUE READING
    11 Citations
    3D-QSAR and docking studies of the stability constants of different guest molecules with beta-cyclodextrin
    • 13
    Design strategies of oxidosqualene cyclase inhibitors: Targeting the sterol biosynthetic pathway
    • 8
    Docking and PLS studies on a set of thiophenes RNA polymerase inhibitors against Staphylococcus aureus.
    • 8


    GRID/CPCA: a new computational tool to design selective ligands.
    • 151
    Incorporating molecular shape into the alignment-free Grid-Independent Descriptors.
    • 63
    Squalene epoxidase as hypocholesterolemic drug target revisited.
    • 85