title: State-of-the-art in ligand-based virtual screening.
abstract: 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.
authors.affiliation: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, D-53113 Bonn, Germany.
authors.forename: Peter
authors.initials: P
authors.lastname: Ripphausen
authors.forename: Britta
authors.initials: B
authors.lastname: Nisius
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
mesh_terms: D002626:Chemistry, Pharmaceutical / Q000379:methods*; D055808:Drug Discovery / Q000379:methods*; D046609:Libraries, Digital; D008024:Ligands
chemical_list: D008024:Ligands