Correcting ligands, metabolites, and pathways

11 years 1 months ago
Correcting ligands, metabolites, and pathways
Background: A wide range of research areas in bioinformatics, molecular biology and medicinal chemistry require precise chemical structure information about molecules and reactions, e.g. drug design, ligand docking, metabolic network reconstruction, and systems biology. Most available databases, however, treat chemical structures more as illustrations than as a datafield in its own right. Lack of chemical accuracy impedes progress in the areas mentioned above. We present a database of metabolites called BioMeta that augments the existing pathway databases by explicitly assessing the validity, correctness, and completeness of chemical structure and reaction information. Description: The main bulk of the data in BioMeta were obtained from the KEGG Ligand database. We developed a tool for chemical structure validation which assesses the chemical validity and stereochemical completeness of a molecule description. The validation tool was used to examine the compounds in BioMeta, showing th...
Martin A. Ott, Gert Vriend
Added 10 Dec 2010
Updated 10 Dec 2010
Type Journal
Year 2006
Authors Martin A. Ott, Gert Vriend
Comments (0)