Virtual workshop on International Chemical Identifiers (InChI)
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.