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.