Janssen’s virtual discovery

In the latest example of how AI can accelerate drug discovery, Janssen has shown it can use machine learning to create virtual drug screens that outperform conventional assays. The most promising application may be in drugging difficult targets.

Despite improvements in computational use of structural data for predicting binding and activity, most programs only work well when the molecule is closely related to others with known activity. They fail to predict the activity of compounds in untested chemical space, which limits their value against difficult targets. ...