A Cautionary Tale for AI in Small Molecule Drug Discovery
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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.
