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Making New Drugs With a Dose of Artificial Intelligence

SAN FRANCISCO — You can think of it as a World Cup of biochemical research.

Every two years, hundreds of scientists enter a global competition. Tackling a biological puzzle they call “the protein folding problem,” they try to predict the three-dimensional shape of proteins in the human body. No one knows how to solve the problem. Even the winners only chip away at it. But a solution could streamline the way scientists create new medicines and fight disease.

The contest, the Critical Assessment of Structure Prediction, was not won by academics. It was won by DeepMind, the artificial intelligence lab owned by Google’s parent company, reports The New York Times. DeepMind specializes in “deep learning,” a type of artificial intelligence that is rapidly changing drug discovery science. A growing number of companies are applying similar methods to other parts of the long, enormously complex process that produces new medicines. These A.I. techniques can speed up many aspects of drug discovery and, in some cases, perform tasks typically handled by scientists.

Working with two other computer scientists, the DeepMind researcher Rich Evans homed in on protein folding. They found a game that simulated this scientific task. They built a system that learned to play the game on its own, and the results were promising enough for DeepMind to greenlight a full-time research project.

The protein folding problem asks a straightforward question: Can you predict the physical structure of a protein — its shape in three dimensions?

If scientists can predict a protein’s shape, they can better determine how other molecules will “bind” to it — attach to it, physically — and that is one way drugs are developed. A drug binds to particular proteins in your body and changes their behavior.

In the latest contest, DeepMind made these predictions using “neural networks,” complex mathematical systems that can learn tasks by analyzing vast amounts of data. By analyzing thousands of proteins, a neural network can learn to predict the shape of others.

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