Comparison of topological, shape, and docking methods in virtual screening

J Chem Inf Model. 2007 Jul-Aug;47(4):1504-19. doi: 10.1021/ci700052x. Epub 2007 Jun 26.

Abstract

Virtual screening benchmarking studies were carried out on 11 targets to evaluate the performance of three commonly used approaches: 2D ligand similarity (Daylight, TOPOSIM), 3D ligand similarity (SQW, ROCS), and protein structure-based docking (FLOG, FRED, Glide). Active and decoy compound sets were assembled from both the MDDR and the Merck compound databases. Averaged over multiple targets, ligand-based methods outperformed docking algorithms. This was true for 3D ligand-based methods only when chemical typing was included. Using mean enrichment factor as a performance metric, Glide appears to be the best docking method among the three with FRED a close second. Results for all virtual screening methods are database dependent and can vary greatly for particular targets.

MeSH terms

  • Binding Sites
  • Chemistry, Pharmaceutical*
  • Ligands
  • Molecular Structure

Substances

  • Ligands