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Related Experiment Videos

Nuclear hormone receptor targeted virtual screening.

Matthieu Schapira1, Ruben Abagyan, Maxim Totrov

  • 1Molsoft LLC, 3366 North Torrey Pines Court, Suite 300, La Jolla, California 92037, USA. matthieu@molsoft.com

Journal of Medicinal Chemistry
|June 27, 2003
PubMed
Summary
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Virtual screening (VS) effectively identifies drug leads for nuclear hormone receptors (NRs). While VS shows promise, receptor flexibility and isoform discrimination require further research for optimal drug discovery.

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Structural biology

Background:

  • Virtual library screening (VLS) is an emerging tool for drug lead discovery.
  • Nuclear hormone receptors (NRs) are a significant family of therapeutic targets.

Purpose of the Study:

  • To evaluate the ICM-VLS implementation for drug lead discovery targeting NRs.
  • To assess the effectiveness and limitations of VLS in identifying NR ligands.

Main Methods:

  • Screened over 5000 diverse compounds against 18 NR crystal structures and one homology model.
  • Utilized ICM-VLS technology to analyze ligand binding domains in active and inactive states.
  • Included 78 known NR ligands within the screened chemical library.

Main Results:

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  • VLS generated highly focused compound subsets, enriched 33- to 100-fold for most receptors.
  • VLS successfully identified correct targets within the NR family for specific ligands.
  • VLS demonstrated potential effectiveness using homology models in the absence of experimental structures.

Conclusions:

  • ICM-VLS is a valuable tool for generating focused libraries for NR drug discovery.
  • Receptor flexibility and distinguishing between closely related isoforms remain challenges for VLS.
  • VLS shows promise for NR-targeted drug discovery, even with homology models.