Ligand Entropy Is Hard but Should Not Be Ignored

J Chem Inf Model. 2020 Oct 26;60(10):4421-4423. doi: 10.1021/acs.jcim.0c01146. Epub 2020 Oct 14.

Abstract

Good binding poses and affinities predicted by docking can be calculated accurately if proper care is taken. Accounting for the entropic penalty to the binding energy due to restriction of conformational freedom in flexible ligands on binding is computationally difficult but very important for obtaining reliable ranking of ligand binding affinities to specific protein targets.

MeSH terms

  • Entropy
  • Ligands
  • Molecular Conformation
  • Protein Binding
  • Protein Conformation
  • Proteins* / metabolism

Substances

  • Ligands
  • Proteins