P115 - GCB 2007 - German Conference on Bioinformatics 2007

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Konferenzbeitrag
Finding relevant biotransformation routes in weighted metabolic networks using atom mapping rules
(German conference on bioinformatics – GCB 2007, 2007) Blum, Torsten; Kohlbacher, Oliver
Computational analysis of pathways in metabolic networks has numerous applications in systems biology. While graph theory-based approaches have been pre- sented that find biotransformation routes from one metabolite to another in these net- works, most of these approaches suffer from finding too many routes, most of which are biologically infeasible or meaningless. We present a novel approach for finding relevant routes based on atom mapping rules (describing which educt atoms are mapped onto which product atoms in a chemical reaction). This leads to a reformulation of the problem as a lightest path search in a degree-weighted metabolic network. A key component of the approach is a new method of computing optimal atom mapping rules.