Using protein-ligand docking to assess the chemical tractability of inhibiting a protein target

J Mol Model. 2010 Dec;16(12):1833-43. doi: 10.1007/s00894-010-0683-y. Epub 2010 Mar 11.

Abstract

Assessing the difficulty of inhibiting a specific protein by a small molecule can be highly valuable in risk-assessment and prioritization of a new target. In particular, when the disease linkage for a number of targets is broadly similar, being able to identify the most tractable can have a significant impact on informing target selection. With an increasing focus against new and novel protein classes, being able to assess the most likely targets to yield lead-like chemical start points can guide the selection and the lead-generation strategy implemented. This study exploits protein-ligand docking studies on published protein x-ray crystal structures to provide guidance on the feasibility of identifying small molecule inhibitors against a range of targets.

MeSH terms

  • Algorithms
  • Binding Sites
  • Computer Simulation
  • Crystallography, X-Ray
  • Drug Discovery*
  • Ligands*
  • Models, Molecular
  • Protein Binding*
  • Protein Conformation
  • Protein Interaction Mapping*
  • Proteins

Substances

  • Ligands
  • Proteins