The AAPS Journal

, Volume 14, Issue 1, pp 133–141

Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review

Review Article Theme: New Paradigms in Pharmaceutical Sciences: In Silico Drug Discovery

DOI: 10.1208/s12248-012-9322-0

Cite this article as:
Cheng, T., Li, Q., Zhou, Z. et al. AAPS J (2012) 14: 133. doi:10.1208/s12248-012-9322-0


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.

Key words

dockingmachine learningstructure-based virtual scoringtarget-biased scoring function

Copyright information

© The Author(s) 2012

Authors and Affiliations

  1. 1.National Center for Biotechnology Information, National Library of MedicineNational Institutes of HealthBethesdaUSA