AI Drug Discovery
Companies
54 companies applying machine learning to drug discovery — from structure prediction and generative chemistry to automated lab platforms.
Profiles updated weekly · New companies added as they emerge
Recent breakout companies reshaping AI drug discovery.
Boltz PBC
Open-source biomolecular AI for drug discovery
First open-source AlphaFold 3 alternative; Pfizer partnership
Launched Jan 2026 · Cambridge, MAPhylo
The integrated biology environment — an IDE for biologists
Biology IDE backed by a16z; 4,300+ org adoption
Launched Feb 2026 · South San Francisco, CAGalux
AI-driven de novo protein design for drug discovery
Boehringer Ingelheim partnership; Korean AI biotech leader
Launched Feb 2026 · Seoul, South KoreaParabilis Medicines
AI-powered peptide therapeutics for undruggable targets
$305M Series F; clinical-stage drug against undruggable beta-catenin
Launched Jan 2026 · Cambridge, MARelation Therapeutics
Lab-in-the-Loop AI for therapeutic target discovery
$1.7B Novartis deal; NVIDIA and GSK-backed
Launched Dec 2025 · London, UKGet notified about new AI drug discovery startups
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AbCellera Biologics
platform · 2012 · $555M+ (IPO)Full-stack antibody discovery from natural immune systems
Absci Corporation
preclinical · 2011AI-powered de novo antibody design and creation
Accipiter Biosciences
preclinical · 2025 · $12.7MDe novo protein therapies for complex diseases
Antiverse
preclinical · 2018Generative AI for antibody CDR design
Atomwise
preclinical · 2012 · $123MAI-powered virtual screening for small molecule drug discovery
Basecamp Research
platform · 2019 · $85MWorld's largest biodiversity-powered protein database for AI
BenevolentAI
clinical · 2014AI-enabled knowledge graph for drug discovery and repurposing
BigHat Biosciences
preclinical · 2019 · $148MAI-driven antibody engineering with closed-loop lab validation
Bioptimus
platform · 2024 · $76MUniversal biology foundation model from ex-DeepMind team
Boltz PBC
platform · 2026 · $28MOpen-source biomolecular AI for drug discovery
Calico Life Sciences
clinical · 2013Alphabet-backed research into the biology of aging
Cellarity
preclinical · 2019 · $274MCell behavior-level drug discovery with single-cell AI
Chai Discovery
platform · 2024 · $225M+Foundation models for molecular discovery with zero-shot antibody design
CHARM Therapeutics
preclinical · 2022 · $150M+AI-powered structure-based drug discovery for precision oncology
Constructive Bio
platform · 2022 · $75MRewriting genomes to create novel biomolecules
Cradle
platform · 2021 · $100M+Generative AI protein engineering platform
Deep Genomics
preclinical · 2014 · $226M CAD ($180M USD)AI-driven RNA therapeutics guided by the BigRNA foundation model
Earendil Labs
clinical · 2021 · $84.6MAI-designed bispecific antibodies for autoimmune diseases
Enveda Biosciences
preclinical · 2019 · $360M+Unlocking nature's chemistry with ML for drug discovery
EvolutionaryScale
platform · 2023 · $142M+ESM3 — the largest protein language model, generating novel proteins
Expedition Medicines
preclinical · 2025 · $50MGenerative covalent chemistry for undruggable targets
Exscientia
clinical · 2012Pioneer in AI-designed molecules reaching clinical trials
Galux
preclinical · 2020 · $47MAI-driven de novo protein design for drug discovery
Generate:Biomedicines
preclinical · 2020 · $700M+Generative AI for de novo protein therapeutic design
Genesis Therapeutics
preclinical · 2019 · $304M+AI precision drug discovery for undruggable targets
Ginkgo Bioworks
platform · 2008Cell programming platform for synthetic biology and protein design
Healx
preclinical · 2014AI-powered drug repurposing for rare diseases
Iambic Therapeutics
clinical · 2021 · $250M+Physics-informed AI for rapid clinical-stage drug discovery
Iktos
platform · 2016Generative AI and robotic chemistry for drug design
Inceptive
preclinical · 2021 · $120M+Deep learning for RNA molecule design
Insilico Medicine
clinical · 2014First AI-discovered and AI-designed drug in Phase 2 clinical trials
Insitro
preclinical · 2018Machine learning meets human biology data for drug discovery
Isomorphic Labs
preclinical · 2021 · $600M+AlphaFold-powered AI drug design from Alphabet
Latent Labs
platform · 2025 · $50MMaking biology programmable with generative AI
Lila Sciences
platform · 2025 · $550MAutonomous AI science factories for drug discovery
Nabla Bio
preclinical · 2021 · $37MGenerative AI for de novo antibody design
Nimbus Therapeutics
clinical · 2009Structure-based AI drug design with major pharma deals
Owkin
platform · 2016Federated learning AI for oncology drug development
Parabilis Medicines
clinical · 2016 · $305M+AI-powered peptide therapeutics for undruggable targets
Peptilogics
preclinical · 2015AI-driven peptide drug design for oncology and anti-infectives
Phylo
platform · 2025 · $13.5MThe integrated biology environment — an IDE for biologists
Profluent Bio
platform · 2022 · $150M+AI-designed proteins and gene editors
Recursion Pharmaceuticals
clinical · 2013 · $600M+ cash position (end of 2024)Industrializing drug discovery with phenomics, AI, and supercomputing
Relation Therapeutics
preclinical · 2020 · $130M+Lab-in-the-Loop AI for therapeutic target discovery
Relay Therapeutics
clinical · 2016Motion-based drug discovery using protein dynamics
Schrödinger
clinical · 1990Physics-based molecular simulation meets ML for drug discovery
Standigm
clinical · 2015AI-powered drug discovery and repurposing from Seoul
Tempus AI
platform · 2015 · $410M (IPO) + prior venture roundsLargest clinical genomics database powering precision medicine AI
Terray Therapeutics
preclinical · 2021 · $226MNanotechnology-enabled ultra-high-throughput drug discovery
Turbine
preclinical · 2015Simulated cell biology for oncology drug discovery
Unlearn AI
platform · 2017 · $130M+Digital twins to reduce clinical trial size and timelines
Valo Health
clinical · 2019 · $300M+Integrating human data and computation for end-to-end drug development
Xaira Therapeutics
preclinical · 2024 · $1B+AI-native drug discovery with $1B+ launch — largest in biotech history
XtalPi
platform · 2015Quantum mechanics + AI for crystal structure and drug property prediction