Isomorphic Labs details AI engine for drug discovery

Isomorphic Labs is positioning drug discovery as the first major target in a broader goal of tackling disease with AI. Founded in 2021 with a team created alongside Sir Demis Hassabis, the company is building a vertically integrated platform that combines model development, data generation, biology discovery and clinical translation.

The company’s Isomorphic Labs Drug Design Engine, or IsoDDE, builds on advances such as AlphaFold 2 and protein structure prediction, which received a Nobel Prize in 2024. IsoDDE is described as a suite of predictive and generative tools designed to model structure, binding, molecular properties, toxicity and cell biology, then propose molecules across formats including small molecules, antibodies and peptides.

One demonstrated workflow uses autonomous design agents to search chemical space over 2-4 days after drug designers provide target and property specifications. Isomorphic says the system can replace steps that traditionally require 1-3 months of manual design, synthesis and testing, allowing researchers to synthesize only a small number of candidates before lab validation.