Isomorphic Labs: Alphabet Inc.’s AI-Driven Drug Discovery Company
Isomorphic Labs, established in 2021 as a subsidiary of Alphabet Inc. by Demis Hassabis who also leads Google DeepMind, is focused on integrating artificial intelligence (AI) into the drug discovery process to design novel therapeutics.
They have an interdisciplinary team of machine learning researchers and engineers, software developers, medicinal chemists, computational chemists and biologists, working together to handle the full spectrum of complexity in drug design process helping their AI drug design engine to operate end-to-end, in a way that is both target and disease agnostic.
Demis Hassabis along with John Jumper even received the 2024 Noble Prize in Chemistry for Isomorphic Labs’ AI model to predict the structure of virtually all known proteins called AlphaFold2 (released in July 2021). This will have an enormous positive impact on speeding up the drug discovery process in the pharmaceutical industry.
Their latest model AlphaFold 3 released in May 2024, allows researchers to model the structures and interactions of all of life’s molecules with unprecedented accuracy.
It has been widely used in many areas, including research into pharmaceuticals and environmental technology.
AlphaFold3
AlphaFold3 accurately predicts 3D structures of proteins, DNA, RNA, ligands, and their interactions. It has achieved a 50% improvement in accuracy over prior methods and supports the modeling of entire molecular complexes, including chemical modifications.
The AlphaFold3’s ability to accurately predict molecular interactions makes it valuable for drug design, particularly in understanding antibody-protein binding. This enables researchers to explore new chemical spaces and target complex diseases more effectively.
It is being used to design drugs for oncology, cardiovascular diseases, and neurodegenerative disorders.
Researchers in pharmaceutical and biotechnology fields can use it for structure-based drug design. By inputting the amino acid sequence of a target protein and the structure of a potential drug molecule, the model predicts the 3D conformation of the protein-ligand complex. This prediction includes details about the binding site, orientation, and interactions such as hydrogen bonds and hydrophobic contacts, helping in assessing the binding affinity and specificity of the drug candidate.
The model uses a diffusion-based architecture and an updated Evoformer module to produce accurate, holistic predictions. It is accessible via the free AlphaFold Server for academic use.
Collaborations and Partnerships
Its first candidate drug is expected to enter clinical trials by the end of 2025, keeping in mind Isomorphic Labs partnered with Eli Lilly (the first company to mass-produce both the polio vaccine and insulin) and Novartis in deals worth nearly $3 billion in 2024. The collaboration with Novartis however, was expanded in 2025 to include additional research programs.
In March 2025, Isomorphic Labs raised $600 million in its first external funding round, led by Thrive Capital with participation from GV and Alphabet. The funding will support the development of its AI drug design engine, advance clinical programs, and grow its team.