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Bartosz Andrzej Grzybowski
첨단연성물질 연구단
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Automatic mapping of atoms across both simple and complex chemical reactions

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Title
Automatic mapping of atoms across both simple and complex chemical reactions
Author(s)
Wojciech Jaworski; Sara Szymkuć; Barbara Mikulak-Klucznik; Krzysztof Piecuch; Tomasz Klucznik; Michał Kaźmierowski; Jan Rydzewski; Anna Gambin; Bartosz A. Grzybowski
Publication Date
2019-03
Journal
NATURE COMMUNICATIONS, v.10, no.1, pp.1434 -
Publisher
NATURE PUBLISHING GROUP
Abstract
Mapping atoms across chemical reactions is important for substructure searches, automatic extraction of reaction rules, identification of metabolic pathways, and more. Unfortunately, the existing mapping algorithms can deal adequately only with relatively simple reactions but not those in which expert chemists would benefit from computer's help. Here we report how a combination of algorithmics and expert chemical knowledge significantly improves the performance of atom mapping, allowing the machine to deal with even the most mechanistically complex chemical and biochemical transformations. The key feature of our approach is the use of few but judiciously chosen reaction templates that are used to generate plausible "intermediate" atom assignments which then guide a graph-theoretical algorithm towards the chemically correct isomorphic mappings. The algorithm performs significantly better than the available state-of-the-art reaction mappers, suggesting its uses in database curation, mechanism assignments, and - above all - machine extraction of reaction rules underlying modern synthesis-planning programs © The Author(s) 2019
URI
https://pr.ibs.re.kr/handle/8788114/5881
ISSN
2041-1723
Appears in Collections:
Center for Soft and Living Matter(첨단연성물질 연구단) > Journal Papers (저널논문)
Files in This Item:
1903_Bartosz_Nat Comm_Automatic mapping of atoms across both simple and complex chemical reactions.pdfDownload

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