VSFlow: an open-source ligand-based virtual screening tool.
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ABSTRACT:
SUBMITTER: Jung S
PROVIDER: S-EPMC10064649 | biostudies-literature | 2023 Mar
REPOSITORIES: biostudies-literature
Publications
VSFlow: an open-source ligand-based virtual screening tool.
Jung Sascha S Vatheuer Helge H Czodrowski Paul P
Journal of cheminformatics 20230331 1
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 visualizat ...[more]
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