Please use this identifier to cite or link to this item: http://doi.org/10.25358/openscience-7440
Authors: Gütlein, Martin
Karwath, Andreas
Kramer, Stefan
Title: CheS-Mapper : Chemical Space Mapping and visualization in 3D
Online publication date: 15-Jul-2022
Language: english
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: 004 Informatik
004 Data processing
Institution: Johannes Gutenberg-Universität Mainz
Department: FB 08 Physik, Mathematik u. Informatik
Place: Mainz
ROR: https://ror.org/023b0x485
DOI: http://doi.org/10.25358/openscience-7440
Version: Published version
Publication type: Zeitschriftenaufsatz
License: CC BY
Information on rights of use: https://creativecommons.org/licenses/by/2.0/
Journal: Journal of cheminformatics
4
Pages or article number: Art. 7
Publisher: BioMed central
Publisher place: London
Issue date: 2012
ISSN: 1758-2946
Publisher URL: http://dx.doi.org/10.1186/1758-2946-4-7
Publisher DOI: 10.1186/1758-2946-4-7
Appears in collections:DFG-OA-Publizieren (2012 - 2017)

Files in This Item:
  File Description SizeFormat
Thumbnail
chesmapper___chemical_space_m-20220714110723295.pdf5.05 MBAdobe PDFView/Open