VSFlow : an open-source ligand-based virtual screening tool
| dc.contributor.author | Jung, Sascha | |
| dc.contributor.author | Vatheuer, Helge | |
| dc.contributor.author | Czodrowski, Paul | |
| dc.date.accessioned | 2023-06-15T13:11:59Z | |
| dc.date.available | 2023-06-15T13:11:59Z | |
| dc.date.issued | 2023 | |
| dc.description.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. | en_GB |
| dc.description.sponsorship | Deutsche Forschungsgemeinschaft (DFG)|491381577|Open-Access-Publikationskosten 2022–2024 Universität Mainz - Universitätsmedizin | |
| dc.identifier.doi | http://doi.org/10.25358/openscience-9185 | |
| dc.identifier.uri | https://openscience.ub.uni-mainz.de/handle/20.500.12030/9202 | |
| dc.language.iso | eng | de |
| dc.rights | CC-BY-4.0 | * |
| dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | * |
| dc.subject.ddc | 540 Chemie | de_DE |
| dc.subject.ddc | 540 Chemistry and allied sciences | en_GB |
| dc.title | VSFlow : an open-source ligand-based virtual screening tool | en_GB |
| dc.type | Zeitschriftenaufsatz | de |
| jgu.journal.title | Journal of Cheminformatics | de |
| jgu.journal.volume | 15 | de |
| jgu.organisation.department | FB 09 Chemie, Pharmazie u. Geowissensch. | de |
| jgu.organisation.name | Johannes Gutenberg-Universität Mainz | |
| jgu.organisation.number | 7950 | |
| jgu.organisation.place | Mainz | |
| jgu.organisation.ror | https://ror.org/023b0x485 | |
| jgu.pages.alternative | 40 | de |
| jgu.publisher.doi | 10.1186/s13321-023-00703-1 | de |
| jgu.publisher.issn | 1758-2946 | de |
| jgu.publisher.name | Springer Nature | de |
| jgu.publisher.place | London | de |
| jgu.publisher.year | 2023 | |
| jgu.rights.accessrights | openAccess | |
| jgu.subject.ddccode | 540 | de |
| jgu.subject.dfg | Naturwissenschaften | de |
| jgu.type.contenttype | Scientific article | de |
| jgu.type.dinitype | Article | en_GB |
| jgu.type.resource | Text | de |
| jgu.type.version | Published version | de |