6533b85bfe1ef96bd12bb62e
RESEARCH PRODUCT
CheS-Mapper - Chemical Space Mapping and Visualization in 3D
Stefan KramerMartin GütleinAndreas Karwathsubject
Process (engineering)Computer sciencemedia_common.quotation_subjectLibrary and Information Sciencescomputer.software_genre01 natural scienceslcsh:Chemistry03 medical and health sciencesSimilarity (psychology)Physical and Theoretical ChemistryFunction (engineering)030304 developmental biologymedia_commonStructure (mathematical logic)0303 health scienceslcsh:T58.5-58.64lcsh:Information technology004 InformatikComputer Graphics and Computer-Aided DesignChemical spaceField (geography)0104 chemical sciencesVisualizationComputer Science Applications010404 medicinal & biomolecular chemistrylcsh:QD1-999CheminformaticsData miningcomputer004 Data processingSoftwaredescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-03-01 | Journal of Cheminformatics |