(626z) Generating Synthetic Pathways for Valuable Bio-Commodities

Several high-value chemical intermediates, commodities, and specialty chemicals are still produced from petroleum sources.  Since several have no known biosynthetic routes, these pathways must be created through synthetic biology, should these chemicals be produced from renewable resources.  Pathway generator algorithms are available in the literature; however, the problem of combinatorial explosion severely limits the size of synthetic pathways produced by algorithms based on enzyme targeting of functional groups. To address this issue, we have built a synthetic pathway discovery algorithm (SyPath) that is based on one-dimensional unique SMILES chemical representation and regular expression encoded reaction rules.  Specific catalytic actions of key metabolic enzymes are well-documented in online databases.  However, these datasets only account for experimentally observed enzymatic reactions and those predicted through homology modeling.  It is hypothesized that several more possibilities exist, but many will only be feasible with enzyme engineering.  While algorithms similar in nature to SyPath exist in the literature, here we show the novelty of our approach by providing possible long multi-step synthetic pathways to several bio-commodities of interest.