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FAIR Chemical Structures in the Journal of Cheminformatics

Overview
Journal J Cheminform
Publisher Biomed Central
Specialty Chemistry
Date 2021 Jul 7
PMID 34229711
Citations 17
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Abstract

The ability to access chemical information openly is an essential part of many scientific disciplines. The Journal of Cheminformatics is leading the way for rigorous, open cheminformatics in many ways, but there remains room for improvement in primary areas. This letter discusses how both authors and the journal alike can help increase the FAIRness (Findability, Accessibility, Interoperability, Reusability) of the chemical structural information in the journal. A proposed chemical structure template can serve as an interoperable Additional File format (already accessible), made more findable by linking the DOI of this data file to the article DOI metadata, supporting further reuse.

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References
1.
Williams A, Grulke C, Edwards J, McEachran A, Mansouri K, Baker N . The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. J Cheminform. 2017; 9(1):61. PMC: 5705535. DOI: 10.1186/s13321-017-0247-6. View

2.
Kim S, Chen J, Cheng T, Gindulyte A, He J, He S . PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Res. 2020; 49(D1):D1388-D1395. PMC: 7778930. DOI: 10.1093/nar/gkaa971. View

3.
Schymanski E, Kondic T, Neumann S, Thiessen P, Zhang J, Bolton E . Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform. 2021; 13(1):19. PMC: 7938590. DOI: 10.1186/s13321-021-00489-0. View