AI protein structure prediction enables de novo toxin design that was impossible 3 years ago

AlphaFold and RoseTTAFold can predict protein structures from amino acid sequences with atomic accuracy, and inverse folding models (ProteinMPNN) can design novel amino acid sequences that fold into specified structures. Combined, these tools enable designing proteins with targeted toxic functions (enzyme inhibitors, ion channel blockers, receptor agonists) from scratch, without needing a natural toxin as a starting template. A 2022 study showed an AI drug discovery model could generate 40,000 candidate chemical warfare agents in 6 hours. This persists because the same AI tools that enable life-saving drug discovery also enable toxin design, and there is no way to restrict the dual-use capability without crippling legitimate pharmaceutical research.