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

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

Author information

1
National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, Maryland 20894, USA.

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.

PMID:
22281989
PMCID:
PMC3282008
DOI:
10.1208/s12248-012-9322-0
[Indexed for MEDLINE]
Free PMC Article

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