CheS-Mapper - Chemical Space Mapping and Visualization in 3D.

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 f

SUBMITTER: Gutlein M 

PROVIDER: S-EPMC3331825 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature