Hunting for New Drugs with AI

THERE ARE MANY REASONS that promising drugs wash out during pharmaceutical development, and one of them is cytochrome P450. A set of enzymes mostly produced in the liver, CYP450, as it is commonly called, is involved in breaking down chemicals and preventing them from building up to dangerous levels in the bloodstream. Many experimental drugs, it turns out, inhibit the production of CYP450--a vexing side effect that can render such a drug toxic in humans. Drug companies have long relied on conventional tools to try to predict whether a drug candidate will inhibit CYP450 in patients, such as by conducting chemical analyses in test tubes, looking at CYP450 interactions with better-understood drugs that have chemical similarities, and running tests on mice. But their predictions are wrong about a third of the time.