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Issue 88, 2020
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Reactivity prediction in aza-Michael additions without transition state calculations: the Ames test for mutagenicity

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Abstract

Animal testing remains a contentious ethical issue in predictive toxicology. Thus, a fast, versatile, low-cost quantum chemical model is presented for predicting the risk of Ames mutagenicity in a series of 1,4 Michael acceptor type compounds. This framework eliminates the need for transition state calculations, and uses an intermediate structure to probe the reactivity of aza-Michael acceptors. This model can be used in a variety of settings e.g., the design of targeted covalent inhibitors and polyketide biosyntheses.

Graphical abstract: Reactivity prediction in aza-Michael additions without transition state calculations: the Ames test for mutagenicity

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Supplementary files

Article information


Submitted
24 Aug 2020
Accepted
07 Oct 2020
First published
08 Oct 2020

This article is Open Access

Chem. Commun., 2020,56, 13661-13664
Article type
Communication

Reactivity prediction in aza-Michael additions without transition state calculations: the Ames test for mutagenicity

P. A. Townsend and M. N. Grayson, Chem. Commun., 2020, 56, 13661
DOI: 10.1039/D0CC05681B

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