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Autoren: Gütlein, Martin
Karwath, Andreas
Kramer, Stefan
Titel: CheS-Mapper : Chemical Space Mapping and visualization in 3D
Online-Publikationsdatum: 15-Jul-2022
Erscheinungsdatum: 2012
Sprache des Dokuments: Englisch
Zusammenfassung/Abstract: Analyzing 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.
DDC-Sachgruppe: 004 Informatik
004 Data processing
Veröffentlichende Institution: Johannes Gutenberg-Universität Mainz
Organisationseinheit: FB 08 Physik, Mathematik u. Informatik
Veröffentlichungsort: Mainz
Version: Published version
Publikationstyp: Zeitschriftenaufsatz
Nutzungsrechte: CC BY
Informationen zu den Nutzungsrechten:
Zeitschrift: Journal of cheminformatics
Seitenzahl oder Artikelnummer: Art. 7
Verlag: BioMed central
Verlagsort: London
Erscheinungsdatum: 2012
ISSN: 1758-2946
URL der Originalveröffentlichung:
DOI der Originalveröffentlichung: 10.1186/1758-2946-4-7
Enthalten in den Sammlungen:DFG-OA-Publizieren (2012 - 2017)

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