NIH Virtual Workshop on InChI, March 22-24, 2021




A major theme emerging from the December 2020 NIH Workshop on Ultra Large Chemistry Databases was 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 organized the NIH Virtual Workshop on InChI, March 22-24, 2021 for speakers to 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 was held for three half-days on March 22-24, from 11 AM - ~3 PM EDT and included a panel discussion.


Monday, 22-March    Chat    Recordings of Day 1


  • 11:00 - 11:02 Steve Heller, NCBI/NLM/NIH/PubChem, Housekeeping remarks
  • 11:02 - 11:17 Ray Boucher, InChI Trust/Wiley, "The IUPAC Chemical Structure Standard – Vision and Future"
  • 11:17 - 11:25 Steve Heller, "NCBI/NLM/NIH/PubChem, A Brief History of InChI"
  • 11:25 - 11:45 Richard Kidd, RSC/InChI Trust, "Towards Open-source Development for InChI/GitHub"
  • 11:45 - 12:05 Marc Nicklaus, NCI/NIH, "Tautomers in InChI"
  • 12:05 - 12:25 Jonathan Goodman, University of Cambridge, "InChI with Markush Variations"
  • 12:25 - 12:45 Evan Bolton, NCBI/NLM/NIH PubChem, "Large Molecules"
  • 12:45 - 1:05 Gerd Blanke, Structure Pendium Technologies GmbH, (pdf) or (pptx) "Reaction InChI (RInChI) - What's Next?"
  • 1:05 - 1:25 Bob Belford, UA Little Rock, "InChI Open Education Resource (OER)"
  • 1:25 - 1:45 Alex Clark, Collaborative Drug Discovery, "Mixtures InChI: A Story of How Standards Drive Upstream Products"
  • 1:45 - 2:05 Iseult Lynch, University of Birmingham, "Towards an InChI for Nanomaterials"
  • 2:05 - 2:25 Jeremy Frey, University of Southampton, "Linking the Physical and Digital: QR Codes and the InChI"
  • 2:25 - 2:45 Markus Sitzmann, FIZ Karlsruhe, "The InChI Resolver and its Protocol"
  • 2:45 - 3:05 Colin Batchelor, RSC, "InChI, Organometallics and Inorganics"


    • Tuesday, 23-March    Chat    Recordings of Day 2


  • 11:00 - 11:25 Yulia Borodina, FDA, "Usage of InChI in SPL Substance Indexing files"
  • 11:25 - 11:50 Greg Landrum, ETH Zurich, "Using InChI, and bits of InChI, from within the RDKit"
  • 11:50 - 12:15 Roger Sayle, NextMove Software, " InChI on Wikipedia: Why Many Compounds Have More Than One InChI"
  • 12:15 - 12:40 Tony Williams, EPA, "The CompTox Chemicals Dashboard and Using InChI as a Mapping Identifier"
  • 12:40 - 1:05 John Irwin, UC San Francisco, "How ZINC Uses InChI"
  • 1:05 - 1:30 István Őri, ChemAxon, "Integrating InChI and RInChI Native Libraries into Java Applications"
  • 1:30 - 1:55 Peter Linstrom, NIST, "Practical Applications of InChI"
  • 1:55 - 2:20 Connor Coley, MIT, "The Open Reaction Database (ORD) Initiative for Standardizing and Sharing Organic Reaction Data"
  • 2:20 - 2:45 Gunther Schadow, Pragmatic Data, "QuinChi - A variation of InChI for expressing structure queries"



    Wednesday, 24-March    Chat    Recordings of Day 3


  • 11:00 - 11:25 Lutz Weber, OntoChem GmbH, "Using InChI and RInChI for Registering Compound and Reactions Extracted from Literature"
  • 11:25 - 11:50 John Mayfield, NextMove Software, "Data Compression of InChIKeys and 2D Coordinates"
  • 11:50 - 12:15 Patricia Bento, EMBL-EBI, "InChI Applications in ChEMBL"
  • 12:15 - 12:40 Mitch Miller, NCATS, "Global Substance Registration System: Extending the Concept of InChIKey to Other Substances"
  • 12:40 - 1:05 Egon Willighagen, Maastricht University, "InChI and InChIKey in Wikidata and Scholia"
  • 1:05 - 1:30 Richard Apodaca, Metamolecular, "Running InChI Anywhere with WebAssembly"
  • 1:30 - 1:55 Stephan Schürer, University of Miami, "Common errors and ignorance in small molecule chemical structure representation: Towards developing an Automated Molecular Identity Disambiguator (AutoMID)"
  • 1:55 - 2:20 Trung Nguyen, NIH/NCATS, "Do Structurally Similar InChIs have Similar Hash Keys"
  • 2:20 - 2:50 Open Discussion   Jonathan Goodman - Chair
  •                Evan Bolton
  •                Richard Kidd
  •                Gerd Blanke
  •                Elena Herzog


    Steven Heller, Ph.D.

    Chemistry Group, Information Engineering Branch

    National Center for Biotechnology Information, NIH


    Marc Nicklaus, Ph.D.

    Computer-Aided Drug Design Group

    Center for Cancer Research, National Cancer Institute, NIH


    Evan Bolton, Ph.D.

    Chemistry Group, Information Engineering Branch

    National Center for Biotechnology Information, NIH


    Noel Southall, Ph.D.

    Division of Preclinical Innovation

    National Center for Advancing Translational Sciences, NIH


    • M. C. Nicklaus

    Center for Cancer
    Research

    National Cancer
    Institute

    National Institutes
    of Health

    Department of Health
    and Human Services