AI for drug discovery came into its own

Abstract

Artificial intelligence algorithms can make accurate predictions about unfamiliar systems using data they’ve been exposed to. In the vast and complex space of molecules, reactions, and biological interactions, that makes AI an attractive alternative to human drug hunters. But if AI will lead a revolution in drug discovery, it didn’t happen in 2019. “We have bits and pieces where people have made really good advances,” says Mike Tarselli, scientific director of the Society for Laboratory Automation and Screening, but he saw no transformative breakthrough. Among the advances: Researchers at the Massachusetts Institute of Technology showed off a system that uses AI and robotics to plan and execute syntheses of drug molecules, which could help chemists search for and evaluate potential therapies. The researchers behind Synthia, an AI-based retrosynthesis planner, introduced an algorithm that could help drug chemists avoid synthetic routes that are already patent protected. And the start-up Insilico Medicine