Since its inception, network theory has been applied to statistical physics, economics, computer science, and biology - now it projects into chemistry's future to solve global economic and environmental challenges. The millions of reactions performed by organic chemists over the past centuries connect to construct a network larger than the metabolic network of higher organisms. Predicting optimal syntheses is important for both improving current syntheses and providing safer and environmentally benign methodologies. Here we present the analysis of organic chemistry by applying rules and constraints to network theory - thus developing methods for automated generation of novel optimal pathways to synthesize useful organic compounds such as Ibuprofen, camptothecin, taxol and many more.

Discovery of optimal synthesis pathways using network theory

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.