Scoring functions and their evaluation methods for protein-ligand docking: recent advances and future directions

Phys Chem Chem Phys. 2010 Oct 28;12(40):12899-908. doi: 10.1039/c0cp00151a. Epub 2010 Aug 23.

Abstract

The scoring function is one of the most important components in structure-based drug design. Despite considerable success, accurate and rapid prediction of protein-ligand interactions is still a challenge in molecular docking. In this perspective, we have reviewed three basic types of scoring functions (force-field, empirical, and knowledge-based) and the consensus scoring technique that are used for protein-ligand docking. The commonly-used assessment criteria and publicly available protein-ligand databases for performance evaluation of the scoring functions have also been presented and discussed. We end with a discussion of the challenges faced by existing scoring functions and possible future directions for developing improved scoring functions.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Review

MeSH terms

  • Algorithms
  • Computer Simulation
  • Drug Design
  • Ligands*
  • Protein Binding
  • Proteins / chemistry*

Substances

  • Ligands
  • Proteins