Key takeaways
- Top pick: Isomorphic Labs, best for: drug discovery researchers. Investors in the May 2026 round included Alphabet, GV, MGX, Temasek, CapitalG and the UK Sovereign AI Fund.
- Also near the top: Xaira Therapeutics, best for: Pharma partners interested in AI-designed antibodies; and Chai Discovery, best for: Drugmakers licensing AI molecule design tools.
- How it was ranked: 10 startups compared. Each verdict is below.
Best AI Drug Discovery Startups: Top 10 Ranked. Isomorphic Labs ranks first, with a Lister Score of 97.1.
Isomorphic Labs leads AI drug discovery startups globally on funding and research depth, building on DeepMind's AlphaFold work.
Xaira Therapeutics and
Chai Discovery follow for generative molecule design at scale, with Chai's models reported in paid use at large drugmakers.
Enveda has three candidates in human testing, and
Cradle sells protein design software that research teams can license.
Best AI Drug Discovery Startups in 2026, compared| RANK | ENTRY | BEST FOR | SCORE | FROM |
|---|
| 1 |  Isomorphic LabsInvestors in the May 2026 round included Alphabet, GV, MGX, Temasek, CapitalG and the UK Sovereign AI Fund. | drug discovery researchers | 97.1 | – |
|---|
|
| 2 |  Xaira TherapeuticsXaira released X-Cell, a virtual cell model, in March 2026 and showed its X-Design antibody platform in October 2026. | Pharma partners interested in AI-designed antibodies | 95.8 | Custom |
|---|
|
| 3 |  Chai DiscoveryChai's platform is reported to be in paid use at Eli Lilly, Pfizer, Novartis and argenx. | Drugmakers licensing AI molecule design tools | 94.6 | Custom |
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| 4 |  EnvedaEnveda has three drug candidates in human testing, including ENV-294 for eczema. | Investors and partners tracking clinical-stage AI drugs | 93.3 | Custom |
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| 5 |  insitroAstraZeneca signed a 2026 collaboration with insitro that pays $40 million upfront, with up to about $1.46 billion in milestones. | Pharma partners working on metabolic and neurological disease | 92.0 | Custom |
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| 6 |  Formation BioFormation Bio has raised more than $600 million in total, according to press reports. | Biotechs looking to license or co-develop drug assets | 90.7 | Custom |
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| 7 |  Genesis Molecular AIIncyte made a $40 million equity investment in May 2026, alongside an $80 million upfront payment under an expanded collaboration. | Drugmakers partnering on small-molecule discovery | 89.4 | Custom |
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| 8 |  BigHat BiosciencesBigHat dosed the first patient in a Phase 1 study of BHB810, an antibody-drug conjugate for gastrointestinal cancers, in September 2026. | Partners in oncology and antibody therapeutics | 88.1 | Custom |
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| 9 |  Terray TherapeuticsTerray's TerrayEMMI platform combines its own experimental data with machine learning. | Drugmakers seeking small-molecule discovery partners | 86.7 | Custom |
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| 10 |  CradleCradle names Novo Nordisk and Ginkgo Bioworks among its partners. | R&D teams engineering proteins in house | 85.3 | Custom |
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How to choose
Start from what you need it for. Where each entry fits best:
- Isomorphic Labs (#1): drug discovery researchers
- Xaira Therapeutics (#2): Pharma partners interested in AI-designed antibodies
- Chai Discovery (#3): Drugmakers licensing AI molecule design tools
- Enveda (#4): Investors and partners tracking clinical-stage AI drugs
- insitro (#5): Pharma partners working on metabolic and neurological disease
- Formation Bio (#6): Biotechs looking to license or co-develop drug assets
- Genesis Molecular AI (#7): Drugmakers partnering on small-molecule discovery
- BigHat Biosciences (#8): Partners in oncology and antibody therapeutics
- Terray Therapeutics (#9): Drugmakers seeking small-molecule discovery partners
- Cradle (#10): R&D teams engineering proteins in house
Each entry's full verdict is below.
The ranking, in detail
01
Solving all disease with the help of AI
Isomorphic Labs, based in London, was spun out of Google DeepMind in 2021 to design drugs with AI models built on its AlphaFold research. It raised a $2.1 billion Series B led by Thrive Capital in May 2026, after a $600 million first round in March 2025.
PROS- The AI tool builds powerful predictive models to accelerate scientific discovery.
- Isomorphic Labs uses machine learning to model complex biological phenomena.
- Best for
- drug discovery researchers
97.1
02
Generative AI for antibodies and proteins
Xaira Therapeutics, based in South San Francisco, launched in April 2024 with more than $1 billion in committed funding. Led by former Stanford president Marc Tessier-Lavigne, it pairs generative protein design with large in-house biological datasets.
PROS- Over $1 billion in launch funding
- Builds its own models and lab datasets
CONS- Programs still preclinical
- No partner deals disclosed
- Best for
- Pharma partners interested in AI-designed antibodies
- Where it falls short
- Its programs are still preclinical and no partner deals have been disclosed.
- Pick something else if
- you need approved drugs or existing partnerships.
95.8
03
Foundation models for molecular design
Chai Discovery, founded in San Francisco in 2024, builds AI models that predict and design molecules, including antibodies. It raised a $400 million Series C at a $3.8 billion valuation in July 2026, led by Index Ventures with Kleiner Perkins, Sequoia Capital and OpenAI among the backers.
PROS- Paid deployments with large drugmakers
- Strong investor base including OpenAI
CONS- Very young company
- No clinical assets disclosed
- Best for
- Drugmakers licensing AI molecule design tools
- Where it falls short
- It has no clinical assets disclosed.
- Pick something else if
- you need proven clinical data.
94.6
04
AI drug discovery from natural chemistry
Enveda, founded in 2019 in Boulder, Colorado, uses its Prism platform and mass spectrometry to find drug candidates in compounds made by plants and microbes. It raised a $311 million Series E led by Catalio Capital Management in September 2026, valuing it at about $2 billion.
PROS- Three candidates in clinical trials
- Distinct natural-chemistry approach
CONS- Clinical data still early
- Focus on natural compounds narrows scope
- Best for
- Investors and partners tracking clinical-stage AI drugs
- Where it falls short
- Its focus on natural compounds narrows the scope of potential drug candidates.
- Pick something else if
- you need a broad-spectrum discovery platform.
93.3
05
Machine learning on human genetic and cell data
insitro, founded in 2018 in South San Francisco by Daphne Koller, combines machine learning with human genetics and cell data to find drug targets and medicines. It raised a $400 million Series C in March 2021.
PROS- Large pharma partnership with milestones
- Founded by machine learning pioneer Daphne Koller
CONS- No drug in the clinic yet
- Last large equity round was some time ago
- Best for
- Pharma partners working on metabolic and neurological disease
- Where it falls short
- It has no drugs currently in clinical trials.
- Pick something else if
- you need a company with approved treatments.
92.0
06
AI to speed up drug development
Formation Bio, based in New York and founded in 2016 as TrialSpark, licenses drug candidates and uses AI to move them through clinical development faster. It raised a $372 million Series D led by a16z, with Sanofi taking part, in June 2024.
PROS- Backed by a16z and Sanofi
- Works on clinical development, not only discovery
CONS- In-licenses rather than discovers most assets
- Older than most startups on this list
- Best for
- Biotechs looking to license or co-develop drug assets
- Where it falls short
- It in-licenses rather than discovers most of its drug candidates.
- Pick something else if
- you need a company that discovers its own assets.
90.7
07
AI and physics for small-molecule design
Genesis Molecular AI, founded in 2019 as Genesis Therapeutics and renamed in October 2025, builds AI models for designing small-molecule drugs. It raised a $200 million Series B in August 2023, co-led by a16z and Menlo Ventures.
PROS- Partnerships with Eli Lilly, Gilead and Incyte
- Recurring partner payments
CONS- Own pipeline still early
- Total funding figures vary by source
- Best for
- Drugmakers partnering on small-molecule discovery
- Where it falls short
- Its drug discovery pipeline remains in early stages.
- Pick something else if
- you need a company with proven clinical results.
89.4
08
AI-designed antibody therapies
BigHat Biosciences, founded in 2019 in San Mateo, California, uses its Milliner platform, which combines AI with a high-speed lab, to design antibody drugs. It raised a $75 million Series C co-led by DFJ Growth and Premji Invest in September 2026, bringing total funding to $223 million.
PROS- Lead program now in Phase 1
- Backed by Amgen, Eli Lilly and Merck's fund
CONS- Early clinical stage
- Smaller funding than the leaders
- Best for
- Partners in oncology and antibody therapeutics
- Where it falls short
- It is still in early clinical stages with smaller funding than the leaders.
- Pick something else if
- you need a company with later-stage data and larger capital.
88.1
09
High-throughput chemistry plus AI
Terray Therapeutics, founded in 2018 in Pasadena, California, pairs very high-throughput chemistry experiments with AI models to discover small-molecule drugs. It raised a $120 million Series B in October 2024.
PROS- Generates its own large chemistry datasets
- Clear small-molecule focus
CONS- Pipeline still preclinical
- Less public detail than larger peers
- Best for
- Drugmakers seeking small-molecule discovery partners
- Where it falls short
- The pipeline remains preclinical with limited public detail compared to larger peers.
- Pick something else if
- you need clinical-stage candidates or extensive public data.
86.7
10
AI protein engineering software
Cradle, founded in 2021 and based in Amsterdam and Zurich, sells software that uses AI to design and optimise proteins for drug, enzyme and other R&D work. It raised a $73 million Series B led by IVP, taking total funding past $100 million.
PROS- Software that research teams can license
- Used by large biotech companies
CONS- Tool provider, not a drug developer
- Smaller than US peers
- Best for
- R&D teams engineering proteins in house
- Where it falls short
- It is a tool provider rather than a drug developer.
- Pick something else if
- you need a partner that develops drugs.
85.3
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Frequently asked questions
What are the best AI Drug Discovery Startups?
Isomorphic Labs ranks first on Lister. Isomorphic Labs, based in London, was spun out of Google DeepMind in 2021 to design drugs with AI models built on its AlphaFold research. It raised a $2.1 billion Series B led by Thrive Capital in May 2026, after a $600 million first round in March 2025.
What are the top 10 AI Drug Discovery Startups?
1. Isomorphic Labs; 2. Xaira Therapeutics; 3. Chai Discovery; 4. Enveda; 5. insitro; 6. Formation Bio; 7. Genesis Molecular AI; 8. BigHat Biosciences; 9. Terray Therapeutics; 10. Cradle.
Sources
Where we checked each company's facts, and when.
Some links on Lister are affiliate links. Rankings are not affected.
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