A Cautionary Tale for AI in Small Molecule Drug Discovery

Despite the buzz around artificial intelligence (AI), most industry insiders know that the use of machine learning (ML) in drug discovery is nothing new. For more than a decade, researchers have used computational techniques for many purposes, such as finding hits, modelling drug-protein interactions, and predicting reaction rates.

As AI has taken off in other industries, countless start-ups have emerged promising to transform drug discovery and design with AI-based technologies. While a few “AI-native” candidates are in clinical trials, around 90% remain in discovery or preclinical development, so it will take years to see if the bets pay off. This begs the question: Is AI for drug discovery more hype than hope? Absolutely not. Do we need to adjust our expectations and position for success? Absolutely, yes.