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Updated: Jun 4, 2026

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
Published on: May 16, 2021
State-of-the-art in ligand-based virtual screening
Peter Ripphausen1, Britta Nisius, Jürgen Bajorath
1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, D-53113 Bonn, Germany.
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.
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