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- Title
Reaction SPL – extension of a public document markup standard to chemical reactions.
- Authors
Schadow, Gunther; Borodina, Yulia V.; Delannée, Victorien; Ihlenfeldt, Wolf-Dietrich; Godfrey, Alexander G.; Nicklaus, Marc C.
- Abstract
Keywords: Atom-atom mapping; automated synthesis; cheminformatics; chemoinformatics; document markup; reaction center; reactions; semantic format; structured product labeling (SPL); XML EN Atom-atom mapping automated synthesis cheminformatics chemoinformatics document markup reaction center reactions semantic format structured product labeling (SPL) XML 657 675 19 08/09/22 20220601 NES 220601 Article note: A collection of invited papers on Cheminformatics: Data and Standards. We should want a format that support the full life cycle without barriers from R&D experiment, publications, patents, documentation and control of the production process, regulatory applications, quality monitoring, to trade and logistics; all types of reactions including tautomeric interconversions, catabolic reactions and chemical degradation; reactions executed in the fume hood or synthetic machinery as well as in living systems including entire reaction pathways; descriptive and prescriptive reaction information; single-step and multi-step reactions; and the "mood" of the reaction, such as whether it was successfully executed, attempted but failed, or a computer-aided prediction. Automated synthesis, reaction center, reactions, structured product labeling (SPL), XML, Atom-atom mapping, cheminformatics, chemoinformatics, document markup, semantic format This concept is extended here to reactions and reaction-related data since reactions in the real world often have annotations that go beyond chemistry-type data.
- Subjects
CHEMICAL reactions; RING formation (Chemistry); XML (Extensible Markup Language); CHEMICAL modification of proteins; CHEMICAL terminology; POST-translational modification; COMPUTER-aided design software
- Publication
Pure & Applied Chemistry, 2022, Vol 94, Issue 6, p657
- ISSN
0033-4545
- Publication type
Article
- DOI
10.1515/pac-2021-2011