BioSMXpress

Version: 1.00

Website

http://www.mybiosoftware.com/biosmxpress-identification-of-unknown-biochemical-structures-in-metabolomics.html

Description

This is an add on to BioSM that is designed specifically to identify endogenous mammalian metabolites based on their molecular structure, as opposed to synthetic molecules. It aims to use the smallest number of structure comparisons possible for the identification of metabolites. 'Scaffolds' (1564 endogenous mammalian compounds identified from KEGG) are searched against for identification - if the smaller structure is an exact substructure of the larger this is considered a match. BioSMXpress only identifies metabolites as biological or non-biological. A list of SMILES is required as input into the software.

Functionality

• Annotation

Instrument Data Type

Approaches

Computer Skills

Advanced

Software Type

Package

Interface

Command line interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

Java

Dependencies

≥ Java 1.6, JRE

Input Formats - Open

SMILES

Input Formats - Proprietary

Published

2015

Last Updated

2015

License

Paper

http://www.ncbi.nlm.nih.gov/pubmed/25859612

PMID

25859612