Skip to Content

AI-discovered molecules

Scientists have used AI to discover promising drug-like compounds.

AI-discovered molecules

  • Why it matters

    Commercializing a new drug costs around $2.5 billion on average. One reason is the difficulty of finding promising molecules.
  • Key players

    Insilico Medicine, Kebotix, Atomwise, University of Toronto, BenevolentAI, Vector Institute
  • Availability

    3-5 years

The universe of molecules that could be turned into potentially life-saving drugs is mind-boggling in size: researchers estimate the number at around 1060. That’s more than all the atoms in the solar system, offering virtually unlimited chemical possibilities—if only chemists could find the worthwhile ones.

Now machine-learning tools can explore large databases of existing molecules and their properties, using the information to generate new possibilities. This could make it faster and cheaper to discover new drug candidates.

In September, a team of researchers at Hong Kong–based Insilico Medicine and the University of Toronto took a convincing step toward showing that the strategy works by synthesizing several drug candidates found by AI algorithms.

Using techniques like deep learning and generative models similar to the ones that allowed a computer to beat the world champion at the ancient game of Go, the researchers identified some 30,000 novel molecules with desirable properties. They selected six to synthesize and test. One was particularly active and proved promising in animal tests.

Chemists in drug discovery often dream up new molecules—an art honed by years of experience and, among the best drug hunters, by a keen intuition. Now these scientists have a new tool to expand their imaginations.

Keep Reading

Most Popular

A Roomba recorded a woman on the toilet. How did screenshots end up on Facebook?

Robot vacuum companies say your images are safe, but a sprawling global supply chain for data from our devices creates risk.

A startup says it’s begun releasing particles into the atmosphere, in an effort to tweak the climate

Make Sunsets is already attempting to earn revenue for geoengineering, a move likely to provoke widespread criticism.

10 Breakthrough Technologies 2023

Every year, we pick the 10 technologies that matter the most right now. We look for advances that will have a big impact on our lives and break down why they matter.

These exclusive satellite images show that Saudi Arabia’s sci-fi megacity is well underway

Weirdly, any recent work on The Line doesn’t show up on Google Maps. But we got the images anyway.

Stay connected

Illustration by Rose Wong

Get the latest updates from
MIT Technology Review

Discover special offers, top stories, upcoming events, and more.

Thank you for submitting your email!

Explore more newsletters

It looks like something went wrong.

We’re having trouble saving your preferences. Try refreshing this page and updating them one more time. If you continue to get this message, reach out to us at customer-service@technologyreview.com with a list of newsletters you’d like to receive.