To support efforts to stem the proliferation
of chemical weapons
(CWs), we have curated and structurally annotated CW-control lists
from three key international nonproliferation frameworks: the Chemical
Weapons Convention (CWC), the Australia Group (AG), and the Wassenaar
Arrangement. The curated lists are available as web tables at the
Costanzi Research website (). The annotations include manually curated 2D structural images,
which provide a means to appreciate at a glance the similarities and
differences between different entries, as well as downloadable 2D
structures, in two different formats and three different structural
identifiers, namely, simplified molecular-input line-entry system,
standard InChI, and standard InChIKey, which are intended to provide
a platform for cheminformatics analyses. The tables also include links
to National Center for Biotechnology Information’s PubChem
and National Institute of Standards and Technology’s Chemistry
WebBook cards, hence providing prompt access to a wealth of physicochemical,
analytical chemistry, and toxicological information. To showcase the
importance of structural annotations, we discuss a discrepancy in
a CW-control list covering the defoliant Agent Orange, which we identified
through our curation process, and propose a solution to address it.
Moreover, we present the results of chemical fingerprinting analyses,
through which we clustered the entries of the three CW-control lists
under study into structurally related groups and studied the overlaps
between the three lists. As an application of this study, we examine
the recent updates of CWC Schedule 1 and the AG precursors list, highlighting
the relationships between the two amendments and proposing the possible
addition of further chemicals. Our research is intended to facilitate
the communication between scientific advisors and policymakers as
well as the work of chemists and cheminformaticians involved in the
CW nonproliferation field. Ultimately, we seek to provide tools to
bolster the control of CWs and support the global efforts to rid the
world of this category of weapons.