Literature DB >> 34229711

FAIR chemical structures in the Journal of Cheminformatics.

Emma L Schymanski1, Evan E Bolton2.   

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.

Entities:  

Keywords:  Chemical database; Chemical deposition; Chemical information; Cheminformatics; Data archive; FAIR; Open access; Open repository; Open science; Supplementary material

Year:  2021        PMID： 34229711     DOI： 10.1186/s13321-021-00520-4

Source DB:  PubMed          Journal:  J Cheminform        ISSN： 1758-2946            Impact factor:   5.514


  3 in total

1.  The CompTox Chemistry Dashboard: a community data resource for environmental chemistry.

Authors:  Antony J Williams; Christopher M Grulke; Jeff Edwards; Andrew D McEachran; Kamel Mansouri; Nancy C Baker; Grace Patlewicz; Imran Shah; John F Wambaugh; Richard S Judson; Ann M Richard
Journal:  J Cheminform       Date:  2017-11-28       Impact factor: 5.514

2.  Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag.

Authors:  Emma L Schymanski; Todor Kondić; Steffen Neumann; Paul A Thiessen; Jian Zhang; Evan E Bolton
Journal:  J Cheminform       Date:  2021-03-08       Impact factor: 5.514

3.  PubChem in 2021: new data content and improved web interfaces.

Authors:  Sunghwan Kim; Jie Chen; Tiejun Cheng; Asta Gindulyte; Jia He; Siqian He; Qingliang Li; Benjamin A Shoemaker; Paul A Thiessen; Bo Yu; Leonid Zaslavsky; Jian Zhang; Evan E Bolton
Journal:  Nucleic Acids Res       Date:  2021-01-08       Impact factor: 16.971
  3 in total
  6 in total

Review 1.  Communicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry.

Authors:  Joseph A Charbonnet; Carrie A McDonough; Feng Xiao; Trever Schwichtenberg; Dunping Cao; Sarit Kaserzon; Kevin V Thomas; Pradeep Dewapriya; Benjamin J Place; Emma L Schymanski; Jennifer A Field; Damian E Helbling; Christopher P Higgins
Journal:  Environ Sci Technol Lett       Date:  2022-05-26

2.  The Natural Products Atlas 2.0: a database of microbially-derived natural products.

Authors:  Jeffrey A van Santen; Ella F Poynton; Dasha Iskakova; Emily McMann; Tyler A Alsup; Trevor N Clark; Claire H Fergusson; David P Fewer; Alison H Hughes; Caitlin A McCadden; Jonathan Parra; Sylvia Soldatou; Jeffrey D Rudolf; Elisabeth M-L Janssen; Katherine R Duncan; Roger G Linington
Journal:  Nucleic Acids Res       Date:  2022-01-07       Impact factor: 16.971

3.  One planet: one health. A call to support the initiative on a global science-policy body on chemicals and waste.

Authors:  Werner Brack; Damia Barcelo Culleres; Alistair B A Boxall; Hélène Budzinski; Sara Castiglioni; Adrian Covaci; Valeria Dulio; Beate I Escher; Peter Fantke; Faith Kandie; Despo Fatta-Kassinos; Félix J Hernández; Klara Hilscherová; Juliane Hollender; Henner Hollert; Annika Jahnke; Barbara Kasprzyk-Hordern; Stuart J Khan; Andreas Kortenkamp; Klaus Kümmerer; Brice Lalonde; Marja H Lamoree; Yves Levi; Pablo Antonio Lara Martín; Cassiana C Montagner; Christian Mougin; Titus Msagati; Jörg Oehlmann; Leo Posthuma; Malcolm Reid; Martin Reinhard; Susan D Richardson; Pawel Rostkowski; Emma Schymanski; Flurina Schneider; Jaroslav Slobodnik; Yasuyuki Shibata; Shane Allen Snyder; Fernando Fabriz Sodré; Ivana Teodorovic; Kevin V Thomas; Gisela A Umbuzeiro; Pham Hung Viet; Karina Gin Yew-Hoong; Xiaowei Zhang; Ettore Zuccato
Journal:  Environ Sci Eur       Date:  2022-03-08       Impact factor: 5.893

4.  Diversifying cheminformatics.

Authors:  Barbara Zdrazil; Rajarshi Guha
Journal:  J Cheminform       Date:  2022-04-25       Impact factor: 8.489

5.  Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski.

Authors:  Norberto Sánchez-Cruz; Emma L Schymanski
Journal:  J Cheminform       Date:  2022-08-02       Impact factor: 8.489

6.  A roadmap for the functional annotation of protein families: a community perspective.

Authors:  Valérie de Crécy-Lagard; Rocio Amorin de Hegedus; Cecilia Arighi; Jill Babor; Alex Bateman; Ian Blaby; Crysten Blaby-Haas; Alan J Bridge; Stephen K Burley; Stacey Cleveland; Lucy J Colwell; Ana Conesa; Christian Dallago; Antoine Danchin; Anita de Waard; Adam Deutschbauer; Raquel Dias; Yousong Ding; Gang Fang; Iddo Friedberg; John Gerlt; Joshua Goldford; Mark Gorelik; Benjamin M Gyori; Christopher Henry; Geoffrey Hutinet; Marshall Jaroch; Peter D Karp; Liudmyla Kondratova; Zhiyong Lu; Aron Marchler-Bauer; Maria-Jesus Martin; Claire McWhite; Gaurav D Moghe; Paul Monaghan; Anne Morgat; Christopher J Mungall; Darren A Natale; William C Nelson; Seán O'Donoghue; Christine Orengo; Katherine H O'Toole; Predrag Radivojac; Colbie Reed; Richard J Roberts; Dmitri Rodionov; Irina A Rodionova; Jeffrey D Rudolf; Lana Saleh; Gloria Sheynkman; Francoise Thibaud-Nissen; Paul D Thomas; Peter Uetz; David Vallenet; Erica Watson Carter; Peter R Weigele; Valerie Wood; Elisha M Wood-Charlson; Jin Xu
Journal:  Database (Oxford)       Date:  2022-08-12       Impact factor: 4.462
  6 in total

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