Dec 7, 2021

A deep learning model rapidly predicts the 3D shapes of drug-like molecules

Posted by in categories: biotech/medical, robotics/AI

In their quest to discover effective new medicines, scientists search for drug-like molecules that can attach to disease-causing proteins and change their functionality. It is crucial that they know the 3D shape of a molecule to understand how it will attach to specific surfaces of the protein.

But a can fold in thousands of different ways, so solving that puzzle experimentally is a time consuming and expensive process akin to searching for a needle in a molecular haystack.

MIT researchers are using machine learning to streamline this complex task. They have created a that predicts the 3D shapes of a molecule solely based on a graph in 2D of its molecular structure. Molecules are typically represented as small graphs.

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