In addition to the databases above, which all contain information on compound structure, we also explored two large lexical resources that do not provide structure information.
Applied to a suitable set of samples, separations on a guard column can give rapid and sufficiently accurate information on compound changes over the course of an experiment.
These descriptors are simply cell line indicator variables, and, therefore, no information on compound activity across different cell lines is shared during model training (Jacob et al., 2008 ).
At the time it was first published, the CSF metabolome database consisted of a total of 308 detectable metabolites, with extensive information on compound names, structures, identifiers, concentrations, related literature references and links to known disease associations.
Information on compound synthesis, chemical data, and the molecular modeling method, detailed results, the experimental procedures for SPR, DNA-binding activity/EMSA, immunoprecipitation and immunoblotting, and Cyquant cell proliferation assays.
Information on compound concentrations in wastewaters and natural and drinking waters, the source of contamination, country of provenance of the samples, year of publication, limits of quantification, and method of analysis was extracted.
"We want to build a database that has a large amount of information on compounds and exposures that we know a lot about," said Dr. Richard S. Paules, a toxicogenomics researcher at the National Institute of Environmental Health Sciences in Research Triangle Park.
We have added new sources, collated information on compound-to-protein mappings and calculated compounds-per-document.
This provides unique coverage of information on compounds isolated from some 3,000 plants, including many from central Asia and Russia, that are not well known elsewhere.
Bulk download enables users to download information on compounds en masse and only export the desired data fields for each compound.
