NSF Center for Computer-Assisted Synthesis

The vision of the Center for Computer-Assisted Synthesis (C-CAS) is to create a comprehensive platform for computationally planning and optimizing synthetic pathways, predicting reaction performance, and addressing the selectivity (e.g., chemo-, regio-, stereo-) challenges inherent in complex molecule synthesis. C-CAS will also provide a forum for idea exchange between academia and industry as well as computer scientists and chemists in this rapidly evolving field. C-CAS collaborates with a number of industrial partners to promote the use of data-driven methods for applications in the chemical and pharmaceutical industry as well as information technology. Together, we identify and tackle real-world applications of computer-assisted synthesis, generate new datasets and models and provide internship and networking opportunities for C-CAS members.