Using Atom Mapping Rules for an Improved Detection of Relevant Routes in Weighted Metabolic Networks

摘要: Computational analysis of pathways in metabolic networks has numerous applications systems biology. While graph theory–based approaches have been presented that find biotransformation routes from one metabolite to another these networks, most suffer finding too many routes, which are biologically infeasible or meaningless. We present a novel approach for relevant based on atom mapping rules (describing educt atoms mapped onto product chemical reaction). This leads reformulation the problem as lightest path search degree-weighted network. The key component is new method computing optimal rules.