Discovery of novel low molecular weight inhibitors of IMPDH via virtual needle screening

Bioorg Med Chem Lett. 2003 May 19;13(10):1691-4. doi: 10.1016/s0960-894x(03)00237-3.

Abstract

Novel, low molecular weight inhibitors of IMPDH have been discovered through the application of a validated virtual screening protocol. A series of 21 IMPDH inhibitors were used to validate the docking procedure. Application of this procedure to the selection of compounds for screening from an in-house database resulted in a 50-fold reduction in the size of the screening set (3425 to 74 compounds) and gave a hit-rate of 10% on biological evaluation.

MeSH terms

  • Binding Sites
  • Computer Simulation*
  • Drug Evaluation, Preclinical / methods*
  • Enzyme Inhibitors / chemistry*
  • Humans
  • Hydrogen Bonding
  • IMP Dehydrogenase / antagonists & inhibitors*
  • Inhibitory Concentration 50
  • Models, Molecular
  • Molecular Weight
  • Structure-Activity Relationship
  • Water

Substances

  • Enzyme Inhibitors
  • Water
  • IMP Dehydrogenase