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revised on 15.10.2019 and posted on 16.10.2019by 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.
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 2: additional runs to evaluate reproducibility with improved version (subversion 5679) and some rewriting.