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The CACHE hit-finding competition highlights the potential of AI to identify small molecules that bind to hard-to-drug targets — and the long road ahead for these computational screening approaches.
The dream of the AI revolution in small-molecule drug discovery is clear and compelling. Take a target of choice, run a virtual screen against it, get some hit compounds — and you’re off. The reality is murkier. Despite big claims from biopharma companies, industry teams release scant details of what they are doing and how they are faring. Academic groups are more open, but often lack the resources to rigorously validate their techniques or their could-be contenders. The hype drowns out the hits.