A demonstration with drug design software shows the ease with which toxic molecules can be generated
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.
The researchers had previously used MegaSyn to generate molecules with therapeutic potential that have the same molecular target as VX, Urbina says.
For their study, the researchers had merely asked the software to generate substances similar to VX without inputting the exact structure of the molecule.
Many drug discovery AIs, including MegaSyn, use artificial neural networks.
"Basically, the neural net is telling us which roads to take to lead to a specific destination, which is the biological activity," says Alex MacKerell, director of the Computer-Aided Drug Design Center at the University of Maryland School of Pharmacy, who was not involved in the research.
The AI systems "Score" a molecule based on certain criteria, such as how well it either inhibits or activates a specific protein.
A higher score tells researchers that the substance might be more likely to have the desired effect.
Some experts say that the research did not suffice to answer important questions about whether using AI software to find toxins could practically lead to the development of an actual biological weapon.
"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.