Attempts to deliver on the promise of natural products

Natural product (NP) total synthesis involves experimental discovery and decision-making at every stage: why this route and not another? Why this intermediate and not its close analog? Why this NP, optimized for the producer organism’s survival in its ecological niche, and not a close analog, optimized for therapeutic use? The vast numbers of options surrounding all possible choices exceed human capacity for evaluation. Our group has begun to make these decisions with the aid of computation. These calculations, which contain numerous approximations, are not taken at face value, but instead subjected to experimental interrogation. If correct, however, computational predictions can greatly simplify our choice of reagent, choice of intermediate (subTGT), or even choice of NP target (TGT). 

Speaker: Ryan Shenvi, Scrips Research Institute