Metabolic simulation secondary metabolism

The representation of each substance at an atomic rather than a molecular level allows focus on structural elements of each metabolite. Results of automated pathway reconstruction are based on computed movements in the location of each atom by the tracing engine of the software. The construction of a mapping database, which enables atomic tracers and search functions for certain structural elements, serves to close the gap between pathway databases and computer simulations. Though the coverage of the mapping database is important for reliable reconstruction, once a reasonable set of metabolome data from secondary metabolism is obtained, hypothetical pathways and relationships can be computed... 

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