VSFlow: an open-source ligand-based virtual screening tool

Sascha Jung; Helge Vatheuer; Paul Czodrowski

doi:10.1186/s13321-023-00703-1

VSFlow: an open-source ligand-based virtual screening tool

J Cheminform. 2023 Mar 31;15(1):40. doi: 10.1186/s13321-023-00703-1.

Authors

Sascha Jung¹, Helge Vatheuer¹, Paul Czodrowski²

Affiliations

¹ Department of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn-Straße 6, 44227, Dortmund, Germany.
² Department of Chemistry, Johannes Gutenberg University Mainz, Duesbergweg 10-14, 55128, Mainz, Germany. czodpaul@uni-mainz.de.

Abstract

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.

Keywords: Fingerprints; Python; RDKit; Shape; Substructure; Virtual screening.