The AI Doctor Will See You Now: Isomorphic Labs is Revolutionizing Drug Discovery
Jeriel Isaiah Layantara
CEO & Founder of Round Bytes
Enter Artificial Intelligence (AI). This powerful technology is poised to transform the bottlenecks of traditional drug development, and leading this charge is Isomorphic Labs, an Alphabet company. Building directly on the groundbreaking AI achievements of Google DeepMind, Isomorphic Labs is on an ambitious mission: to revolutionize drug discovery with an "AI-first" approach, designing medicines from the ground up.
In this article, we'll explore how Isomorphic Labs' cutting-edge AI works, its tangible impact on the arduous process of bringing new drugs to light, and what its rapid progress means for the future of medicine.
The AI Powerhouse: How Isomorphic Labs Leverages Cutting-Edge AI
Isomorphic Labs is not merely using AI to tackle drug discovery; they are fundamentally redefining it. Tied to deep advances in AI before Isomorphic Labs, and in particular their sibling company, DeepMind.
The Foundation: The Legacy of AlphaFold
Isomorphic Labs builds upon AlphaFold. In 2020, DeepMind unlocked a highly prominent milestone in biology when they presented AlphaFold, an AI system capable of accurately predicting the 3D shape of proteins. Proteins are the little molecular workers in our cells that do millions of things and the complex 3D shape of a protein drives how it works. For decades, scientists have deciphered these structures by experimentally determining their shape through laborious and often very costly experimental methods. The success of AlphaFold transformed the landscape of structural biology and earned the creators a Nobel Prize.
Fundamentally, this foundation has taken a step beyond. In May 2024, Isomorphic Labs, in partnership with Google DeepMind, launched AlphaFold 3. This isn’t just a new version of what they built back in 2020. It can predict how all life’s molecules interact with one another. That includes how proteins interact with DNA, RNA, antibodies and, for drug discovery purposes, small molecules, the building blocks of most drugs. This was the key driver of scientific progress that opened the possibility of AI-developed drugs.
Beyond Prediction: Designing New Molecules
With AlphaFold 3's robust understanding of the molecular dynamics behind how proteins and small molecules interact, Isomorphic Labs has the ability to do more than just predict, they can actually design. Instead of screening millions of existing compounds to find a possible magic bullet, their AI can create novel drug candidates from scratch.
As a way of thinking about this, consider that if you have a biological disease that is caused by a specific protein malfunction, Isomorphic Labs with their AI can think about that protein as a master locksmith in a 3D world. Using information contained in the Protein Data Bank (PDB), the AI knows all the details about the protein's lock (its 3D structure and binding pockets), and is then able to create a custom "key" (a novel drug molecule) that will fit that lock and subsequently modulate the function of that lock, both knowing and predicting how it will work. This newfound power for creativity drastically increases the opportunity for new medicines.
This digital design process can be characterized as "in silico", offered unprecedented advantages over the traditional expensive and time-consuming experimental work done in wet labs. A lot of that slow, expensive, resource-heavy experimental work can now be simulated, designed and optimized computationally, allowing a low-effort exploration of billions of drug ideas at unbelievable speeds and accuracy.
Transforming the Drug Discovery Pipeline: Tangible Impacts
Isomorphic Labs’ AI isn’t just a fancy tool; it’s designed to fundamentally reshape and accelerate every phase of the drug discovery pipeline.
- Accelerated and Intelligent Target Identification: AI has the capacity to assess vast and complex biological datasets from our genes to patterns of disease and quickly identify the most enticing molecular “targets” for drugs. AI will identify hidden susceptibilities in disease pathways that may be missed by human researchers, allowing for rapid determination of which targets are “druggable” or feasible to pursue by design.
- Rapid Lead Design and Optimization: This is where the true speed emerges. The AI algorithm can design new drugs (drug molecules) and immediately provide critical predictive properties described as “predicting its binding partner to determine its binding strength,” “predicting whether it has off-target side effects,” “predicting solubility,” and “predicting the drug disposition in our bodies.” The digital loop of optimization also means that scientists can investigate and optimize thousands of potential candidates in the time it would take and less cost to manually synthesize and test a few candidates, drastically reducing the number of costly, iterative lab experiments required.
- Lower Failure Rates: As much as 95% of traditional drug candidates ultimately fail in clinical trials either due to efficacy or safety problems. Because Isomorphic Labs' AI provides a more informed prediction earlier in the drug development process, drug candidates identified as problematic are discovered well before the human trial phase of the process. This saves immense time, significant amounts of money, and critical resources that would have otherwise been wasted on unsuccessful programs leading to drugs that enter the clinic having a higher likelihood of success.
- Accessing Diseases Considered "Undruggable": Many diseases, or specific protein targets of interest, are deemed "undruggable" because their biological mechanisms are so complex or their structures are so difficult to target using traditional methods of drug synthesis. The predictive ability of Isomorphic Labs' AI can model increasingly more intricate molecular interactions, allowing it to enable new strategies and select targets that were previously locked into being intractable to drugs, providing a new lens of hope for patients struggling with the treatments available for their conditions.
Real-World Validation and What's Next: From Lab to Patients
Isomorphic Labs' ambitious vision isn't just hypothetical. It's backed by real investment and partnerships, and, most importantly, actual progress toward meaningful impact.
Key Partnerships and Major Funding
Now the pharmaceutical industry is taking notice. Isomorphic Labs has entered into important multi-target research collaborations with multinational companies like Novartis and Eli Lilly. These partnerships, worth potentially billions of dollars in upfront payments and milestones are a strong stamp of approval. They represent a great synergy: Isomorphic Labs has access to pharma’s well-established expertise, resources and pipelines, while the pharma companies have access to AI in hyperdrive and promising, intelligently-designed drug candidates. The recently increased collaboration with Novartis emphasizes its perceived value.
In addition to these collaborations, Isomorphic Labs raised a massive $600 million Series D funding round in April 2025 from Thrive Capital, Google Ventures (GV), and Alphabet. With these funds, Isomorphic Labs will continue their research and development, increase their world-class team, and advance the capabilities of their AI engine.
Human Trials on the Horizon
The biggest news, that Colin Murdoch a co-founder of Isomorphic Labs, the President of Isomorphic Labs, and the Chief Business Officer at Google DeepMind - shared was Isomorphic Labs is now "very close" to starting human clinical trials for the AI drugs they designed. I think it is important to note that this is a huge deal. This life-changing drug development is moving from predictions, computer simulations to testing them in patients. The news that the transition from "in silico" to testing in humans is just a couple steps away, in my opinion, is an incredibly exciting milestone for AI drug development which gets us all closer to realizing the potential of these AI-enabled technologies for real patient benefit.
Long-Term Vision: A New Era of Medicine
The hopes do not end there. Demis Hassabis, the CEO of DeepMind, has expressed a vision for the future that is even grander and remains at an aspiration; a future where someone can "click a button" to design drugs. In the future it may be possible to accelerate the potential of AI to generate therapeutics at an alarming rate, driven partly by a deep, fundamental understanding of the biological mechanisms involved. It suggests that we could have a "virtual cell", where we could simulate drug interactions that could lead to infinite precision in medicine.
Conclusion
Isomorphic Labs is leading a powerful revolution in drug discovery, employing and advancing AI not solely to expedite drug development but to reinvigorate the process of designing and developing medicines from the ground up. Based on bolstered capabilities with AlphaFold's accomplishments, their technology provides unrivaled speed, precision, and insight into the in-silico design and screening of novel drug candidates while simultaneously reducing failure rates, while also decreasing time and cost and expanding the potential for developing new medicines for diseases that we may once have deemed untreatable. With partnerships in the physical world, along with considerable investments and human trials likely to begin sooner rather than later, Isomorphic Labs is not waiting for the future of medicine they are creating it.
