Project Background
Funded by Global Affairs Canada, the Cheminformatics project, a collaborative project involving the Stimson Center, Prof. Stefano Costanzi’s research group at American University, and Dr. Koblentz of George Mason University, is developing a prototype of a practical tool to aid frontline officers – border security, customs, law enforcement, defense, chemical industry – to quickly check available chemical identifying information (name, registry number, molecular structure) against national or international control lists of chemical warfare agents or precursors.
Such frontline officers typically have just seconds to determine whether a given substance is a concern or not – a task that can be complex and time-consuming even for chemists.
The prototype consists of a database of chemical structures, the NCCT database, implemented and run through a commercial, desktop-based cheminformatics software (ChemAxon’s Instant JChem). The Stimson Center and American University conducted the first virtual workshop on the database in February 2021.
Outreach
Since then the project team has conducted outreach through workshops, demonstrations, webinars and other presentations to:
- United Nations Office of Drugs and Crime (UNODC) Container Control Programme
- Pacific Northwest National Laboratory
- Organisation for the Prohibition of Chemical Weapons (OPCW)
- Global Partnership Against Weapons of Mass Destruction Chemical Security Working Group,
- Virtual Conference on Chemistry and Its Applications
- International Union of Pure and Applied Chemistry
- Australian Ministry of Defence
Publications
- “Supporting the Fight against the Proliferation of Chemical Weapons through Cheminformatics,” Pure and Applied Chemistry, vol. , no. , 2022. https://doi.org/10.1515/pac-2021-1107.
- A short note on the project in a piece on Stimson new technology projects in the Global Partnership Newsletter, December 2021.
Related publications from the project team:
- “Lists of Chemical Warfare Agents and Precursors from International Nonproliferation Frameworks: Structural Annotation and Chemical Fingerprint Analysis,” Journal of Chemical Information and Modelling, 60, 10 (2020): 4804-4816.
- “Leveraging Cheminformatics to Bolster the Control of Chemical Warfare Agents and their Precursors,” Strategic Trade Review, 6, 9 (Winter/Spring 2020), pp. 69-92.
Field Testing Begins
Under the Cheminformatics project’s phase two, which began in March 2022, the Defense Research and Development Canada’s Center for Security Science became the first field test partner, having arranged for the tool to be tested in a chemical incident scenario during CAPEX 2022. CAPEX is a bi-annual capability field exercise between member countries of the Technical Response Group of the Chemical Biological Radiological Quadripartite: Australia, Canada, the United Kingdom and the United States. Participant groups practice responding to a number of simulated chemical, biological, radiological, and nuclear events. The Canadian response team tested the capabilities of the tool, currently in standalone form on a laptop, in simulated emergency conditions and provided feedback that will help improve the tool in the next web-based version.
Planning for a Web Based Version
Even as the Stimson Center project team plans for additional field tests, we have already begun looking ahead to the NCCT 2.0, a web-based version of the tool. Meetings with two commercial entities—a cheminformatics developer and a cheminformatics platform—were held in 2021 and provided insights into both the limits and the potential of commercial cheminformatics platforms that will guide the next stage of development.
