New Deep Learning Model Could Accelerate the Process of Discovering New Medicines

MIT researchers have developed a deep learning model that can rapidly predict the likely 3D shapes of a molecule given a 2D graph of its structure. This technique could accelerate drug discovery. A deep learning model rapidly predicts the 3D shapes of drug-like molecules, which could accelerate the process of discovering new medicines. 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.