Automated quantum chemistry for estimating nucleophilicity and electrophilicity with applications to retrosynthesis and covalent inhibitors
Author:
Affiliation:
1. Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100, Copenhagen Ø, Denmark
2. Bayer AG, Pharmaceuticals, R&D, Computational Molecular Design, 42096, Wuppertal, Germany
Abstract
Funder
Bayer
Publisher
Royal Society of Chemistry (RSC)
Link
http://pubs.rsc.org/en/content/articlepdf/2024/DD/D3DD00224A
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