Total synthesis of twenty-five picrotoxanes by virtual library selection - Nature

The synthesis of complex molecules often begins with an initial design, but as complexity increases, predictability decreases, leading chemists to trial-and-error methods.

In synthesizing picrotoxane sesquiterpenes, small structural variations caused failures after initial success predictions, prompting a shift to a virtual library approach.

By creating a virtual library of late-stage intermediates, we triaged reactivity and altered synthesis pathways, leading to efficient routes to twenty-five picrotoxanes.

Our method, which replaced costly calculations with faster parameterizations, improved scalability and provided valuable insights into reaction mechanisms for complex synthesis.

Read at Nature