Ligand efficiency metrics considered harmful

J Comput Aided Mol Des. 2014 Jul;28(7):699-710. doi: 10.1007/s10822-014-9757-8. Epub 2014 Jun 5.

Abstract

Ligand efficiency metrics are used in drug discovery to normalize biological activity or affinity with respect to physicochemical properties such as lipophilicity and molecular size. This Perspective provides an overview of ligand efficiency metrics and summarizes thermodynamics of protein-ligand binding. Different classes of ligand efficiency metric are critically examined and the study concludes with suggestions for alternative ways to account for physicochemical properties when prioritizing and optimizing leads.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Drug Discovery
  • Humans
  • Ligands*
  • Protein Binding
  • Proteins / chemistry*
  • Thermodynamics*

Substances

  • Ligands
  • Proteins