The organic chemist’s toolbox is vast with technologies to accelerate the synthesis of novel chemical matter. Asymmetric catalysis is one way to access new areas of chemical space and computational power is today sufficient to assist in this exploration. Our new software platform, Virtual Chemist, allows bench chemists to predict outcomes of asymmetric chemical reactions ahead of testing in the lab, in just a few clicks. Modular workflows facilitate the simulation of various sets of experiments, including the following scenarios: one-by-one design, library screening, hit optimization, and substrate scope investigation. Catalyst candidates are screened within hours and the enantioselectivity predictions provide substantial enrichments compared to random testing. The achieved accuracies within ~1 kcal/mol of experimantally observed selectivities provide new opportunities for computational chemistry in asymmetric catalysis. The tools presented herein are available for free for academic research.

From desktop to benchtop: Paradigm shift in asymmetric synthesis

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.