AI drug discovery has crossed a threshold. What started as computational chemistry experiments inside pharma R&D labs has become a standalone industry. 221 early-stage companies are now building AI/ML platforms to discover, design, and advance therapeutics — and the capital flowing in reflects a conviction that this isn’t a trend. It’s infrastructure.

This report identifies 221 companies where artificial intelligence and machine learning are applied directly to drug discovery and therapeutic design — including AI-driven target identification, hit finding, lead optimization, de novo molecular design, protein engineering, and computational chemistry.

The question is no longer whether AI works in drug discovery. Several AI-discovered molecules are now in human trials. The question is which platforms will generate the data that justifies the valuations — and which will get acquired before they get the chance.