Authors:	Jung, Sascha Vatheuer, Helge Czodrowski, Paul
Title:	VSFlow : an open-source ligand-based virtual screening tool
Online publication date:	15-Jun-2023
Year of first publication:	2023
Language:	english
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.
DDC:	540 Chemie 540 Chemistry and allied sciences
Institution:	Johannes Gutenberg-Universität Mainz
Department:	FB 09 Chemie, Pharmazie u. Geowissensch.
Place:	Mainz
ROR:	https://ror.org/023b0x485
DOI:	http://doi.org/10.25358/openscience-9185
Version:	Published version
Publication type:	Zeitschriftenaufsatz
Document type specification:	Scientific article
License:	CC BY
Information on rights of use:	https://creativecommons.org/licenses/by/4.0/
Journal:	Journal of Cheminformatics 15
Pages or article number:	40
Publisher:	Springer Nature
Publisher place:	London
Issue date:	2023
ISSN:	1758-2946
Publisher DOI:	10.1186/s13321-023-00703-1
Appears in collections:	DFG-491381577-G