Quantifying and assessing the effect of chemical symmetry in metabolic pathways.

摘要: Atom tracing provides valuable information in many analyses of metabolic networks including pathway inference and flux estimation. Symmetries—mapping operations that produce atom equivalencies—introduce alternative tracings when multiple mappings are aggregated. Although several attempts have been made to consider symmetry while curating mappings, a definition the amenable automated computation systematic quantification extent symmetries both compounds reactions is still lacking. Moreover, impact on calculation economy pathways simulation isotopomer distribution yet be assessed. In this study, we formulate as automorphic corresponding graph representations. We investigate compound reaction systems. find, through random walking network E.coli, tracing...