AI-Driven Drug Discovery in the AlphaFold Era

DeepMind's AlphaFold2, unveiled in 2020, was widely described as solving the decades-old protein structure prediction problem. AlphaFold3, released in 2024, extended that capability to predicting how a much wider range of molecules — including drug compounds — bind to protein targets. Insilico Medicine's INS018_055, developed with AI-driven target discovery and molecule design, became one of the first AI-designed drug candidates to reach Phase 2 clinical trials, in 2023. AI-driven platforms like Recursion Pharmaceuticals' are being used to screen and identify novel drug candidates at a scale not possible with traditional methods.