From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

Powerful techniques are nowadays available to predict the outcome of chemical reactions. However, they generally require computational expertise and are therefore under-utilized in synthetic chemistry. We present herein the suite of programs Virtual Chemist with a user interface that allows bench chemists to predict outcomes of asymmetric chemical reactions ahead of testing in the lab in just a few clicks. The methods are fast and accurate enough to provide significant enrichments compared to random testing. In addition, modular workflows enable the simulation of various sets of experiments including the screening of libraries and allow selection of unique and diverse subsets. Validation on four realistic scenarios (one-by-one design, library screening, hit optimization and substrate scope) demonstrated the usability and the accuracy of this platform