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From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

preprint
revised on 15.10.2019 and posted on 16.10.2019 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.

Funding

NSERC - discovery

History

Email Address of Submitting Author

nicolas.moitessier@mcgill.ca

Institution

McGill University

Country

Canada

ORCID For Submitting Author

0000-0001-6933-2079

Declaration of Conflict of Interest

The developed tool is distributed by Molecular Forecaster co-founded by N.M. (available for free to academia). The program is available on request (free license for academic purposes, license with purchase for commercial purposes) from the authors (www.molecularforecaster.com).

Version Notes

version 2: additional runs to evaluate reproducibility with improved version (subversion 5679) and some rewriting.

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