Molecular Synthesis

The Center for Computer Aided Synthesis (C-CAS) uses quantitative, data-driven approaches to make synthetic chemistry more predictable. By reducing the time and resources needed to design and optimize synthetic routes, the tools and protocols developed in C-CAS help chemists to focus more on what molecules should be made and why rather than on how to make them. Researchers affiliated with the CNDS are building on the methodological advances at the interface of machine learning and chemistry as well as collaborations with industrial partners to create datasets that bring predictability to how to perform every individual step in a synthetic route.