Virtual workshop on International Chemical Identifiers (InChI)

March 2, 2021

March 22-24, 8am-Noon Pacific Time, Free, Registration required

A major theme emerging from the December 2020 NIH Workshop on Ultra Large Chemistry Databases is the essential role of the IUPAC International Chemical Identifier (InChI) in our ability to link and query across large and diverse chemistry data resources.  Therefore, we now seek to bring the chemistry community together for an update on the development of the InChI and a discussion of its use in chemistry, biochemistry, and related research domains.  Speakers will report on developments in the InChI field, usage of InChI in their organization, as well as challenges and areas not yet covered by InChI.  The virtual workshop is scheduled for three half-days and will include short talks and panel discussions.

Preliminary list of speakers

Speaker Affiliation(s)  Title
Steve Heller NLM/NCBI/PubChem Project A Brief History of InChI
Ray Boucher InChI Trust/Wiley The IUPAC Chemical Structure Standard – Vision and Future
Gerd Blanke StructurePendiumTechnologies GmbH Reaction InChI (RInChI) - What's Next?
Leah McEwen Cornell University MInChI [InChI for Mixtures]
Marc Nicklaus NCI, NIH Tautomers in InChI
Bob Belford UA Little Rock InChI Open Education Resource (OER)
Jonathan Goodman University of Cambridge InChI with Markush Variations
Iseult Lynch Univeristy of Birmingham Towards an InChI for Nanomaterials
Jeremy Frey University of Southampton Linking the Physical and Digital: QR Codes and the InChI
Markus Sitzmann FIZ Karlsruhe The InChI Resolver and its Protocol
Richard Kidd RSC/InChI Trust Towards Open-source Development for InChI
Yulia Borodina FDA Usage of InChI in SPL Substance Indexing files
Lutz Weber OntoChem GmbH Using InChI and RInChI for Registering Compound and Reactions Extracted from Literature
István Őri ChemAxon Integrating InChI and RInChI Native Libraries into Java Applications
Patricia Bento EMBL-EBI InChI Applications in ChEMBL
Peter Linstrom NIST Practical Applications of InChI
John Mayfield NextMove Software Data Compression of InChIKeys and 2D Coordinates
Roger Sayle NextMove Software InChI on Wikipedia: Why Many Compounds Have More Than One InChI
Tony Willams EPA The CompTox Chemicals Dashboard and Using InChI as a Mapping Identifier
Connor Coley MIT The Open Reaction Database (ORD) Initiative for Standardizing and Sharing Organic Reaction Data
John Irwin UC San Francisco How ZINC Uses InChI
Mitch Miller NCATS Global Substance Registration System: Extending the Concept of InChiKey to Other Substances
Greg Landrum ETH Zurich Using InChI, and bits of InChI, from within the RDKit

 Organizers: Steven Heller, National Center for Biotechnology Information, NIH; Marc Nicklaus, Center for Cancer Research, National Cancer Institute, NIH; Evan Bolton, National Center for Biotechnology Information, NIH; Noel Southall, National Center for Advancing Translational Sciences, NIH.