Development of Optimal Virtual Screening Strategies to Identify Novel Toll-Like Receptor Ligands Using the DockBox Suite

Methods Mol Biol. 2023:2700:39-56. doi: 10.1007/978-1-0716-3366-3_2.

Abstract

Toll-like receptors (TLRs) represent attractive targets for developing modulators for the treatment of many pathologies, including inflammation, cancer, and autoimmune diseases. Here, we describe a protocol based on the DockBox package that enables to set up and perform structure-based virtual screening in order to increase the chance of identifying novel TLR ligands from chemical libraries.

Keywords: Chemical libraries; Ligand discovery; Molecular docking; Small molecules; Toll-like receptors; Virtual screening.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Autoimmune Diseases*
  • Humans
  • Inflammation
  • Ligands
  • Small Molecule Libraries / pharmacology
  • Toll-Like Receptors

Substances

  • Ligands
  • Small Molecule Libraries
  • Toll-Like Receptors