AI Drug Discovery Companies

Profiles of the AI-first biotechs, platform companies, and pharma collaborators shaping AI-driven drug development. Company data compiled from public announcements and verified industry reports.

Insilico Medicine

Generative AIEnd-to-endHKEX-listed

Clinical-stage generative AI-driven biotech. Its Pharma.AI platform (Biology42 / PandaOmics, Chemistry42, Science42, Generative Biologics, inClinico) covers target discovery through molecule design and clinical-trial prediction.

Pipeline
40+ programs; 13 IND approvals
Lead asset
Rentosertib (TNIK, IPF) — Phase III
Commercial
13 of top-20 pharma use Pharma.AI
Notable
HKEX IPO Dec 2025, HK$2.28B raised
Source: insilico.com pipeline & 2025 annual results (Mar 2026)

Recursion Pharmaceuticals

Phenotypic screeningMulti-omics+ Exscientia merger

Industrial-scale phenotypic drug discovery using automated microscopy, CRISPR perturbation, and ~65PB of multi-omics data. Merged with Exscientia in November 2024 to combine high-throughput biology with generative chemistry.

Data scale
65PB+ proprietary multi-omics
Compute
BioHive-2 supercomputer (with NVIDIA)
Partners
Roche/Genentech, Bayer, others
Focus
Oncology, rare disease post-2024 pivot
Source: company disclosures; industry reports 2025-2026

Isomorphic Labs

AlphaFold 3Google DeepMind spin-out

Founded 2021 as a Google DeepMind spin-out to apply AlphaFold and computational methods to drug design. Focuses on computation-led discovery with fewer experimental cycles.

Funding
US$600M Series A (2025)
Partnerships
Novartis + Eli Lilly, ~US$3B combined
Pipeline
First oncology trials preparing (2025–2026)
Model
AlphaFold 3 protein–molecule interaction
Source: company announcements; DealForma; industry trackers

Exscientia (now part of Recursion)

Generative designDMTL loop

UK-founded AI-first drug design company (2012), acquired by Recursion in Nov 2024. Its Centaur platform pairs generative AI with automated labs in a design-make-test-learn loop; six AI-designed molecules entered clinical trials.

Lead asset
GTAEXS617 (CDK7) — Phase 1/2
Licensed
EXS4318 (PKC-theta) to BMS — Phase 1
Speed
Design to candidate in ~12–15 months
First
DSP-1181, first AI-designed molecule in Phase I (2020)
Source: exscientia.ai pipeline; AWS case study; company disclosures

Schrödinger

Physics + MLLiveDesign

Hybrid physics-based and machine-learning drug discovery platform. LiveDesign is a widely adopted collaborative design environment in pharma.

Revenue
~US$190M FY2024
Deals
BMS (US$2.7B), Sanofi (US$120M), Lilly
Active assets
7 clinical programs (2025)
Focus
Small-molecule design, structure-based
Source: Schrödinger filings; Alora Advisory 2026

BenevolentAI

Knowledge graphTarget ID

Uses knowledge graphs and ML for target identification and drug repurposing, with a neurology focus and a long-running AstraZeneca collaboration.

Active assets
4 clinical programs (2025)
Partners
AstraZeneca and others
Approach
Biomedical knowledge graph + ML
Source: Alora Advisory 2026; company disclosures

More players tracked

Relay Therapeutics (dynamic protein structure; RLY-2608 PI3Kα in Phase 3), Genesis Therapeutics (geometric deep learning; Genentech/Lilly/Sanofi), Atomwise (deep learning small molecules), Absci (AI biologics; AMD investment), Iktos (AI + robotic synthesis), Generate Biomedicines (generative protein design), Xaira Therapeutics (US$1B seed, 2024), Relay, Verge Genomics, insitro, and ~45 others with active clinical assets.

Source: Alora Advisory 2026; artificial-intelligence-wiki.com; EU EISMEA 2025