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Comparing ligand interactions with multiple receptors via serial docking.

Miguel X Fernandes1, Visvaldas Kairys, Michael K Gilson

  • 1Center for Advanced Research in Biotechnology, U Maryland Biotechnology Institute, 9600 Gudelsky Drive, Rockville, Maryland 20850, USA.

Journal of Chemical Information and Computer Sciences
|November 24, 2004
PubMed
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Comparative docking of ligands to multiple receptors aids in selecting models for virtual screening and identifying selective ligands. A serial docking algorithm enhances efficiency by testing compounds sequentially against receptor sets, reducing computational costs.

Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Drug discovery

Background:

  • Standard ligand-receptor docking focuses on single targets.
  • Real-world applications increasingly demand multi-receptor comparisons.
  • Selecting appropriate receptor models for virtual screening is crucial.

Purpose of the Study:

  • To demonstrate the utility of comparative multi-receptor docking.
  • To identify ligands with selective binding profiles.
  • To develop an efficient serial docking algorithm.

Main Methods:

  • Comparative docking of candidate ligands across multiple receptor structures.
  • Development and application of a serial docking algorithm.
  • Utilizing ligand conformational similarity across related receptors.

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Main Results:

  • Comparative docking effectively aids in selecting homology models for virtual screening.
  • The method successfully identified ligands with differential binding to distinct receptor sets.
  • The serial docking algorithm significantly reduces computational expense.

Conclusions:

  • Comparative multi-receptor docking is valuable for virtual screening and selective ligand discovery.
  • The serial docking algorithm offers substantial computational efficiencies.
  • This approach enhances the feasibility of large-scale ligand-receptor interaction studies.