Researchers at Yale, using what they call “DFT augmented retrosynthesis” reduce to one third the steps needed to synthesize paspaline A. They synthesize it in 9 steps. They also provide a route for the first synthesis of emindole PB in 13 steps. This is done at Timothy Newhouse’s lab. now at Yale University. Newhouse was a post-doc with E. J. Corey who won the Nobel prize in chemistry in 1990 for his development of retrosynthesis.

The two points which are most interesting for me from the paper are that, one, classical retrosynthetic thought, ala Corey, is aided by DFT calculations of a simple sort, that is, they use the classical Corey approach and decide over which path to take when arriving at a fork depending on what low level of theory DFT calculations reveal. And two, there is plenty of room for automation of the possible retrosynthetic pathways, and automated DFT calculations.

The article can be found at: