Application of conformational clustering in protein-ligand docking

Methods Mol Biol. 2012:819:169-86. doi: 10.1007/978-1-61779-465-0_12.

Abstract

Protein-Ligand docking is a powerful technique routinely employed in structure-based drug design. Despite many reported success stories, docking is not always able to provide an accurate and easily interpretable prediction of the structure of the bound complex formed by a small organic molecule and a pharmacologically relevant target. Cluster analysis can represent a versatile and readily available postprocessing tool to be employed in combination with protein-ligand docking to simplify the evaluation of the results and help to overcome present limitations of docking protocols.

MeSH terms

  • Cluster Analysis
  • Computational Biology / methods*
  • Ligands
  • Protein Binding
  • Protein Conformation
  • Proteins / chemistry*
  • Proteins / metabolism*

Substances

  • Ligands
  • Proteins