VSFlow : an open-source ligand-based virtual screening tool
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Ligand-based virtual screening is a widespread method in modern drug design. It allows for a rapid screening of large compound databases in order to identify similar structures. Here we report an open-source command line tool which includes a substructure-, fingerprint- and shape-based virtual screening. Most of the implemented features fully rely on the RDKit cheminformatics framework. VSFlow accepts a wide range of input file formats and is highly customizable. Additionally, a quick visualization of the screening results as pdf and/or pymol file is supported.
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Journal of Cheminformatics, 15, Springer Nature, London, 2023, https://doi.org/10.1186/s13321-023-00703-1