State-of-the-art in ligand-based virtual screening

Drug Discov Today. 2011 May;16(9-10):372-6. doi: 10.1016/j.drudis.2011.02.011. Epub 2011 Feb 22.


Virtual screening is a much discussed topic in chemoinformatics and medicinal chemistry, and widely applied in pharmaceutical research. Here, we provide an in-depth analysis of currently available ligand-based virtual screening applications. We formulate several scientific quality criteria for prospective ligand-based virtual screens and analyze, in detail, the information provided by currently available peer-reviewed publications. The results presented herein provide a detailed view of the current state-of-the-art in this field and point at several problematic issues but also opportunities for further advances.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Chemistry, Pharmaceutical / methods*
  • Drug Discovery / methods*
  • Libraries, Digital*
  • Ligands


  • Ligands