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Open Access Highly Accessed Methodology article

Prediction of novel synthetic pathways for the production of desired chemicals

Ayoun Cho1, Hongseok Yun123, Jin Hwan Park13, Sang Yup Lee123* and Sunwon Park1*

Author Affiliations

1 Department of Chemical & Biomolecular Engineering (BK21 program), KAIST, Daejeon, South Korea

2 Bioinformatics Research Center, KAIST, Daejeon, South Korea

3 Center for Systems and Synthetic Biotechnology, Institute for the BioCentury, Daejeon, KAIST, South Korea

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BMC Systems Biology 2010, 4:35  doi:10.1186/1752-0509-4-35

Published: 28 March 2010

Additional files

Additional file 1:

The list of 50 reaction rules (reactionRules.xls). The alphabets of rule IDs show the atoms participating in the functional groups on the substrate side. The first number in the ID is assigned according to the rule shown in the next column. The reaction mechanisms and the structures of cosubstrates and coproducts are represented by SMARTS and SMILES, respectively. SMILES is the chemical structure representation language and SMARTS is its query language. If the reaction mechanisms of two reaction rules are the same and the cosubstrates are different, an extra number is shown. In the cosubstrate or the coproduct column, 'itself' means that two same chemicals participate in the reaction.

Format: XLS Size: 25KB Download file

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Open Data