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

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 scree...

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Autores principales: Jung, Sascha, Vatheuer, Helge, Czodrowski, Paul
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10064649/
https://www.ncbi.nlm.nih.gov/pubmed/37004101
http://dx.doi.org/10.1186/s13321-023-00703-1
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author Jung, Sascha
Vatheuer, Helge
Czodrowski, Paul
author_facet Jung, Sascha
Vatheuer, Helge
Czodrowski, Paul
author_sort Jung, Sascha
collection PubMed
description 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. GRAPHICAL ABSTRACT: [Image: see text]
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spelling pubmed-100646492023-04-01 VSFlow: an open-source ligand-based virtual screening tool Jung, Sascha Vatheuer, Helge Czodrowski, Paul J Cheminform Software 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. GRAPHICAL ABSTRACT: [Image: see text] Springer International Publishing 2023-03-31 /pmc/articles/PMC10064649/ /pubmed/37004101 http://dx.doi.org/10.1186/s13321-023-00703-1 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/ (https://creativecommons.org/publicdomain/zero/1.0/) ) applies to the data made available in this article, unless otherwise stated in a credit line to the data.
spellingShingle Software
Jung, Sascha
Vatheuer, Helge
Czodrowski, Paul
VSFlow: an open-source ligand-based virtual screening tool
title VSFlow: an open-source ligand-based virtual screening tool
title_full VSFlow: an open-source ligand-based virtual screening tool
title_fullStr VSFlow: an open-source ligand-based virtual screening tool
title_full_unstemmed VSFlow: an open-source ligand-based virtual screening tool
title_short VSFlow: an open-source ligand-based virtual screening tool
title_sort vsflow: an open-source ligand-based virtual screening tool
topic Software
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10064649/
https://www.ncbi.nlm.nih.gov/pubmed/37004101
http://dx.doi.org/10.1186/s13321-023-00703-1
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