DarkNPS is a new algorithm that identifies potential designer drugs that may not yet even exist. The millions of chemicals identified by the algorithm could help governments stay one step ahead of their production.
IN RECENT YEARS, underground chemists have increasingly made small chemical tweaks on known recreational drugs to skirt laws, creating novel designer versions. Instead of cannabis, for instance, these chemists could offer up XLR-11, or instead of PCP they might have 3-MeO-PCE.
To help streamline the work, Wishart and his colleagues used a type of artificial intelligence called deep learning to create an algorithm that identifies potential designer drugs that may not yet even exist. The millions of chemicals identified by the algorithm — dubbed DarkNPS — could help governments stay one step ahead of their production, says Wishart. He and a team of other researchers published the work in Nature Machine Intelligence in November.
And although the algorithm may be able to capture drugs that are relatively similar to their predecessors, it may struggle to predict drugs with radically different chemical structures, says Alex Krotulski, associate director at the Center for Forensic Science Research & Education and manager of the organization’s NPS Discovery program. “In a practical sense,” he said, “nobody ever knows what’s coming next.
The DarkNPS team trained their algorithm using HighResNPS. When the work began in February 2021, the database had more than 1,700 entries of existing drugs sourced from around the world. While that’s a relatively small dataset, the team was able to trick the algorithm into thinking it was looking at something larger. The algorithm then combined the HighResNPS data with the predictable rules of chemistry to draft a list of possible new combinations.
DARKNPS HAS SOME limitations, however. For example, while it may make accurate predictions, it can’t provide any information about the physiological or psychological effects of the drugs. The algorithm could also effectively give illicit chemists a roadmap to new designer drugs. As such, DarkNPS is sitting in the hands of the NPS Data Hub — a joint effort between the National Institute of Standards and Technology, the U.S.
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