Artificial Intelligence creates chemical weapons

It was only in preparation for the Spiez conference that the researchers started to explore how artificial intelligence could be used to design toxic molecules. Until now they have used a commercial de novo molecule generator, MegaSyn, which is guided by machine learning model predictions of bioactivity in order to find new therapeutic inhibitors of targets for human diseases. The generative model was designed to penalise predicted toxicity and to reward predicted target activity. As usual, therapeutic drugs are carefully tested for toxicity. If, for instance, a very promising new drug to treat hypertension has been developed, but it damages one of the important heart channels, it cannot be used since it will be too dangerous.