Please use this identifier to cite or link to this item: http://doi.org/10.25358/openscience-7440
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dc.contributor.authorGütlein, Martin-
dc.contributor.authorKarwath, Andreas-
dc.contributor.authorKramer, Stefan-
dc.date.accessioned2022-07-15T09:58:27Z-
dc.date.available2022-07-15T09:58:27Z-
dc.date.issued2012-
dc.identifier.urihttps://openscience.ub.uni-mainz.de/handle/20.500.12030/7454-
dc.description.abstractAnalyzing chemical datasets is a challenging task for scientific researchers in the field of chemoinformatics. It is important, yet difficult to understand the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. To that respect, visualization tools can help to better comprehend the underlying correlations. Our recently developed 3D molecular viewer CheS-Mapper (Chemical Space Mapper) divides large datasets into clusters of similar compounds and consequently arranges them in 3D space, such that their spatial proximity reflects their similarity. The user can indirectly determine similarity, by selecting which features to employ in the process. The tool can use and calculate different kind of features, like structural fragments as well as quantitative chemical descriptors. These features can be highlighted within CheS-Mapper, which aids the chemist to better understand patterns and regularities and relate the observations to established scientific knowledge. As a final function, the tool can also be used to select and export specific subsets of a given dataset for further analysis.en_GB
dc.description.sponsorshipDFG, Open Access-Publizieren Universität Mainz / Universitätsmedizinde
dc.language.isoengde
dc.rightsCC BY*
dc.rights.urihttps://creativecommons.org/licenses/by/2.0/*
dc.subject.ddc004 Informatikde_DE
dc.subject.ddc004 Data processingen_GB
dc.titleCheS-Mapper : Chemical Space Mapping and visualization in 3Den_GB
dc.typeZeitschriftenaufsatzde
dc.identifier.doihttp://doi.org/10.25358/openscience-7440-
jgu.type.dinitypearticleen_GB
jgu.type.versionPublished versionde
jgu.type.resourceTextde
jgu.organisation.departmentFB 08 Physik, Mathematik u. Informatikde
jgu.organisation.number7940-
jgu.organisation.nameJohannes Gutenberg-Universität Mainz-
jgu.rights.accessrightsopenAccess-
jgu.journal.titleJournal of cheminformaticsde
jgu.journal.volume4de
jgu.pages.alternativeArt. 7de
jgu.publisher.year2012-
jgu.publisher.nameBioMed centralde
jgu.publisher.placeLondonde
jgu.publisher.urihttp://dx.doi.org/10.1186/1758-2946-4-7de
jgu.publisher.issn1758-2946de
jgu.organisation.placeMainz-
jgu.subject.ddccode004de
opus.date.modified2018-08-08T07:59:27Z-
opus.subject.dfgcode00-000-
opus.organisation.stringFB 08: Physik, Mathematik und Informatik: Institut für Informatikde_DE
opus.identifier.opusid26717-
opus.institute.number0805-
opus.metadataonlyfalse-
opus.type.contenttypeKeinede_DE
opus.type.contenttypeNoneen_EN
opus.affiliatedKramer, Stefan-
jgu.publisher.doi10.1186/1758-2946-4-7de
jgu.organisation.rorhttps://ror.org/023b0x485-
Appears in collections:DFG-OA-Publizieren (2012 - 2017)

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