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From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis
preprintrevised on 15.10.2019, 12:01 and posted on 16.10.2019, 07:34 by Mihai Burai Patrascu, Joshua Pottel, Sharon Pinus, Michelle Bezanson, Per-Ola Norrby, Nicolas Moitessier
The organic chemist’s toolbox is vast with technologies to accelerate the synthesis of novel chemical matter. The field of asymmetric catalysis is one approach to access new areas of chemical space and computational power is today sufficient to assist in this exploration. Unfortunately, existing techniques generally require computational expertise and are therefore under-utilized in synthetic chemistry. We present herein our platform Virtual Chemist that 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 four realistic scenarios discussed: one-by-one design, library screening, hit optimization, and substrate scope evaluation. Catalyst candidates are screened within hours and the enantioselectivity predictions provide substantial enrichments compared to random testing. The achieved accuracies within ~1 kcal/mol provide new opportunities for computational chemistry in asymmetric catalysis.