Structure-based virtual screening for drug discovery: a problem-centric review

AAPS J. 2012 Mar;14(1):133-41. doi: 10.1208/s12248-012-9322-0. Epub 2012 Jan 27.

Abstract

Structure-based virtual screening (SBVS) has been widely applied in early-stage drug discovery. From a problem-centric perspective, we reviewed the recent advances and applications in SBVS with a special focus on docking-based virtual screening. We emphasized the researchers' practical efforts in real projects by understanding the ligand-target binding interactions as a premise. We also highlighted the recent progress in developing target-biased scoring functions by optimizing current generic scoring functions toward certain target classes, as well as in developing novel ones by means of machine learning techniques.

Publication types

  • Research Support, N.I.H., Intramural
  • Review

MeSH terms

  • Computer-Aided Design*
  • Drug Design*
  • Drug Discovery / methods*
  • Drug Industry / methods
  • Humans
  • Ligands
  • Protein Binding
  • Structure-Activity Relationship

Substances

  • Ligands