SimGlycan is software developed by Premier Biosoft which aims to advance glycobiology by speeding up the characterisation of complex glycans through automated interpretation of the data produced by mass spectrometer systems.
Glycans - oligosaccharide or polysaccharide molecules found attached to proteins and lipids in virtually all multicellular organisms - serve essential roles in biological processes such as protein folding, immune function and energy storage. Because they have the potential to serve as markers for disease, and because changes to them in a biologically based drug can affect the drug’s function, bioinformatics tools that simplify and expedite structural elucidation of glycans are of interest to the scientific community and the pharmaceutical industry.
Due to the sensitivity of mass spectrometers and their ability to analyse complex glycan mixtures, mass spectrometry has emerged as a powerful tool for glycan structural elucidation, albeit one which previously required hours of tedious manual interpretation of data. SimGlycan automatically matches experimentally acquired mass spectra against a comprehensive database and generates a list of candidate glycan structures scored to reflect match quality. Additional biological information about the proposed glycan structure such as glycan class and biological pathway is made immediately available via interactive links.
Unlike others, this software can process the multistage/sequential mass spectrometry (MSn) data produced by Thermo Scientific mass spectrometers. This aids in discriminating between glycans that have similar fragment ions at the MS/MS level, and resolves their carbohydrate distribution and branching patterns. Up to six or seven levels of fragmentation are typically needed to differentiate between glycan structural isomers.
The software is designed for use with Thermo Scientific Orbitrap and ion trap mass spectrometers, including the Thermo Scientific LTQ, LTQ Velos and Velos Pro linear ion trap systems and the LTQ Orbitrap XL, Orbitrap Velos, Orbitrap Velos Pro, Orbitrap Elite and MALDI Orbitrap hybrid systems.