National Center for Biotechnology Information, NLM, NIH, Bethesda MD, USA
This meeting brought together the InChI community, collaborators, working groups, and other interested stakeholders to define and improve upon the current state of the InChI and associated chemical information digital standard projects. A primary aim is to discuss where we have come to date, what more is needed for the chemical, biomedical, materials, and related academic and industry communities for proper and useful chemical structure standard representation of both small and large molecules. Setting the future direction and activities of InChI development is a major goal of the meeting.
A follow-on to the “Expanding IUPAC Standards for Chemical Information – industry applications & stakeholder perspectives” workshop at the European Bioinformatics Institute (EBI) in Hinxton, U.K. held this past March 2017, this meeting at NIH includes InChI working group sessions and presentations from various stakeholders. The InChI working groups include mixtures (MInChI), tautomers, organometallics, positional isomers, stereochemistry, InChI for reactions (RInChI), QR codes, and the InChI resolver. Presentations about InChI and numerous use cases will be given by speakers from the InChI Trust, chemical publishers, chemical vendors, data vendors, software vendors, pharmaceutical companies, universities, US Government labs and offices, related standards groups and more.
Organizing Committee: Evan Bolton (NCBI), Ian Bruno (CCDC), Steve Heller (InChI Trust), Leah McEwen (Cornell University), Alan McNaught (InChI Trust), Fabienne Meyers (IUPAC)
DAY 1: Wednesday August 16, 2017
“Digital Chemical Representation” Roger Sayle, NextMove
“The origin of the ‘n’ in InChI” – Steve Stein, NIST
Use cases: Scientific and practical solutions for research (academic, or industry)
Henry Rzepa, Imperial College London
Phillip Painter, University of California
Jonathan Goodman, Cambridge University
Issaku Yamada, The Noguchi Institute, Tokyo
Bret Daniel, Sigma-Aldrich
Use cases: Projects/aggregation, applications/software (government, vendors, software)
Yulia Borodina, FDA
Peter Linstrom, NIST
Debra Audus, NIST, Polymers DB
Karl Nedwed, Bio-Rad
Andrey Yerin, ACD/Labs
John Mayfield, NextMove
Use Cases: Data publishing (publishers, databases)
Molly Strausbaugh, Chemical Abstracts Service
Richard Kidd, Royal Society of Chemistry
Graeme Whitley, Wiley
Jürgen Swienty-Busch, Reaxys Elsevier
Hans Kraut, Springer-Nature
InChI & Working Groups reports
RInChI – Gerd Blanke
Mixtures – Leah McEwen
QR Code – Jeremy Frey
Tautomers – Marc Nicklaus
Organometallics – Ian Bruno
Polymers – Andrey Yerin
Large Molecules – Keith Taylor
Training/Education/Outreach – Bob Belford
Open file formats – Greg Landrum
Software status and InChI version 2 – Igor Pletnev & Dmitrii Tchekhovskoi
Software status and InChI version 2 – Dave Martinsen
DAY 2: Thursday August 17, 2017
Working groups and reporting
Large Molecules Keith Taylor
RInChI Gerd Blanke
Stereochemistry Andrey Yerin
Mixtures Leah McEwen
Organometallics Ian Bruno
Data Standards Handbook Dave Martinsen
InChI version 2.0 discussion – Igor Pletnev, Dmitrii Tchekhovskoi, and Marc Nicklaus
Open discussion on future of InChI code using online software development – Greg Landrum
InChI version 2.0 discussion Greg Landrum
Polymers Andrey Yerin
Training, Education, Outreach Bob Belford
DAY 3: Friday, August 18, 2017
Working groups and reporting
Tautomers Marc Nicklaus
Data Publishing Workflows Henry Rzepa
QR Codes Jeremy Frey
Open discussion on community wide issues – Peter Linstrom & Leah McEwen
- Standard vs. non-standard InChI
- Using and applying InChI specification
Next Steps and final results – Evan Bolton, chair