How the InChI chemical identifier catalyzed a career in building web-based chemistry tools
SESSION submission: **InChI in the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor Pletnev** How the InChI chemical identifier catalyzed a career in building web-based chemistry tools Antony Williams The InChI identifier has been a powerful tool in supporting the development of many cheminformatics tools and online databases and, specifically, enabling the linkage between systems. Antony Williams, the presenter, has participated in the development of both commercial and open-source software tools and of online data resources including ChemSpider, the EPA CompTox Chemicals Dashboard and Wikipedia. In each case InChI has been an enabling technology that has assisted in the aggregation, curation, linking and distribution of chemistry data. This presentation will provide an overview of how InChI was literally the catalyzing technology development that encouraged the presenter to move from the world of commercial software to working in the world of providing freely accessible data to the community. The potential impact of new extensions to InChI which are under development on the EPA CompTox Chemicals Dashboard will also be discussed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
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How the InChI chemical identifier catalyzed a career in building web-based chemistry tools
- 1. How the InChI chemical identifier catalyzed a career in building web-based chemistry tools Antony Williams Center for Computational Toxicology and Exposure U.S. Environmental Protection Agency, RTP, NC http://www.orcid.org/0000-0002-2668-4821 August 2022: ACS Chicago The views expressed in this presentation are those of the author and do not necessarily reflect the views or policies of the U.S. EPA
- 2. My background… • Work History to date (1988-2022) – Government lab as postdoc (NRC-Canada) – Academia as NMR Facility Manager (Ottawa University) – Fortune 500 Company as NMR Tech Leader (Kodak) – Small start-up company as product manager, marketing manager, Chief Science Officer (ACD/Labs) – Consultant – chemistry informatics industry – Company owner – created ChemSpider (ChemZoo Inc) – Royal Society of Chemistry (who bought ChemSpider) – US-EPA – cheminformatician and “connector”
- 3. InChI first version: 2005 • Work History to date (1988-2022) – Government lab as postdoc (NRC-Canada) – Academia as NMR Facility Manager (Ottawa University) – Fortune 500 Company as NMR Tech Leader (Kodak) – Small start-up company as product manager, marketing manager, Chief Science Officer (ACD/Labs) 1997-2007 – Consultant – chemistry informatics industry – Company owner – created ChemSpider (ChemZoo Inc) – Royal Society of Chemistry (who bought ChemSpider) – US-EPA – cheminformatician and “connector”
- 4. Introduced InChI into ChemSketch 3
- 7. InChI in the hands of the masses 6 September 2005 June 2020
- 8. Concept of a Structure-Searchable Web • December 2006: the promise of InChI to “index the chemical web” • March 2007: ChemSpider Unveiled.. HERE 7
- 9. ChemSpider March 2007 8 I still like the old logo
- 10. ACD/Labs and ChemSpider Left July 2007 9
- 11. ChemSpider was BUILT on InChI • InChI was pivotal for “linking the web” • Simple linking to other resources – plus the advantages of “skeleton searching” 10
- 12. The Path to Curation • We used InChI to aggregate, collapse and guide curation 11
- 13. We used InChi to help Wikipedia 12
- 14. We may be done finally…. 13
- 15. I talk, a lot 14
- 16. I talk, a lot (some say too much) 15
- 17. I talk, a lot…about InChI 16
- 18. Joined US-EPA in May 2015 • 10 releases in 5 years… 17
- 19. We use InChI so many places… • Primary search • As an identifier and path to Google search 18
- 20. For our External Links 19
- 21. In our batch search 20
- 22. We spread InChIs to the world • We provide download files of every list, of the entire database, and every SDF, CSV and Excel file with InChIs… 21
- 23. We have expanded the education.. • Every presentation about the Dashboard explains the value and benefits of InChI • We educate as many groups as possible regarding the benefits of InChI including – How to source isotopically labeled compounds – Linking across stereospecific chemicals – Crosslinking to other EPA websites 22
- 25. The Impact of InChI: Ten Years Revisit coming… 24
- 26. Thank you Igor Pletnev • Igor Pletnev did more for me than InChI • ACD/ChemBasic for ChemSketch • Thank you to the InChI Trust, and Igor, for everything 25
- 27. Thank you 26