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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Detalles Bibliográficos
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
Descripción
Sumario: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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