A demonstration with drug design software shows the ease with which toxic molecules can be generated
In 2020 Collaborations Pharmaceuticals, a company that specializes in looking for new drug candidates for rare and communicable diseases, received an unusual request. The private Raleigh, N.C., firm was asked to make a presentation at an international conference on chemical and biological weapons. The talk dealt with how artificial intelligence software, typically used to develop drugs for treating, say, Pitt-Hopkins syndrome or Chagas disease, might be sidetracked for more nefarious purposes.
Collaborations presented the work at Spiez CONVERGENCE, a conference in Switzerland that is held every two years to assess new trends in biological and chemical research that might pose threats to national security. Urbina, Ekins and their colleagues even published a peer-reviewed commentary on the company’s research in the journal Nature Machine Intelligence—and went on to give a briefing on the findings to the White House Office of Science and Technology Policy.
In its study, the company’s scoring method revealed that many of the novel molecules MegaSyn generated were predicted to be more toxic than VX, a realization that made both Urbina and Ekins uncomfortable. They wondered if they had already crossed an ethical boundary by even running the program and decided not to do anything further to computationally narrow down the results, much less test the substances in any way.
“The development of actual weapons in past weapons programs have shown, time and again, that what seems possible theoretically may not be possible in practice,” comments Sonia Ben Ouagrham-Gormley, an associate professor at the Schar School of Policy and Government’s biodefense program at George Mason University, who was not involved with the research.
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