Artificial Intelligence (AI) For De Novo Drug Design Market Report 2026 Capitalize On 33.6% CAGR To 2030 As Schrödinger, Xtalpi, Insilico Medicine And Recursion Scale Cloud AI
Dublin, Nov. 09, 2026 (GLOBE NEWSWIRE) -- "Artificial Intelligence (AI) For De Novo Drug Design Market Global Report 2026" has been added to ResearchAndMarkets.com's offering.
The global artificial intelligence (AI) for de novo drug design market is experiencing rapid expansion as pharmaceutical and biotechnology organizations adopt advanced computational technologies to accelerate drug discovery. The market grew from $1.9 billion in 2025 to an estimated $2.55 billion in 2026, representing a compound annual growth rate (CAGR) of 34.0%. This momentum reflects rising pharmaceutical investment, increasing demand for faster drug development, broader adoption of computational chemistry tools, expanding academic and research collaborations, and the high research and development costs associated with traditional discovery methods.
Strong growth is expected to continue through 2030, when the AI for de novo drug design market is projected to reach $8.12 billion at a CAGR of 33.6%. Key growth factors include increasing adoption of AI-driven lead compound generation, greater use of absorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction models, and wider deployment of cloud-based and on-premises platforms. Demand for model development, data annotation, workflow automation, and molecular property prediction capabilities is also expected to support market expansion.
Prominent AI drug discovery trends include the growing use of deep learning-based design software and generative AI to identify and optimize novel molecules. Pharmaceutical and biotechnology companies are increasingly integrating these technologies into drug discovery workflows to evaluate potency, selectivity, solubility, metabolism, and clearance earlier in development. The market is also benefiting from greater collaboration among technology providers, drug developers, academic institutions, and research organizations, particularly for targeted therapeutic applications.
The increasing prevalence of complex diseases is a major driver of the AI for de novo drug design market. Rising rates of diabetes, cardiovascular disease, cancer, and other chronic conditions are creating demand for innovative therapies capable of addressing multifactorial biological mechanisms. AI platforms can analyze extensive biological and chemical datasets, predict promising drug candidates, and support the development of therapies for challenging disease targets. According to the World Health Organization, more than 35 million new cancer cases are projected worldwide in 2050, a 77% increase from the estimated 20 million cases recorded in 2022.
Technology innovation remains central to market development. In November 2025, Terray Therapeutics launched EMMI, an AI-native drug discovery platform focused on de novo small-molecule design. The platform combines ultra-miniaturized experimental hardware, laboratory automation, and Terray's third-generation Chemistry-Oriented AI Transformer Interface model. It can generate millions of novel molecules, predict their potential properties, identify promising candidates, and guide iterative optimization.
EMMI uses generative AI and reinforcement learning to propose synthetically accessible molecules, while predictive models assess characteristics including potency, selectivity, solubility, metabolism, and clearance. Selection technology then identifies compounds for synthesis, helping reduce development time and costs by up to threefold compared with industry standards. The platform supports Terray's immunology programs and external partnerships exploring previously untested chemical space.
Strategic acquisitions are also strengthening AI-enabled drug discovery capabilities. In July 2023, Germany-based BioNTech SE acquired UK-based InstaDeep Ltd. for $549 million (€500 million). The acquisition expanded BioNTech's access to advanced artificial intelligence and machine learning technologies, supporting the accelerated design and development of next-generation immunotherapies and vaccines.
North America was the largest regional market for AI in de novo drug design in 2025, supported by established pharmaceutical and biotechnology industries, technology investment, and advanced research infrastructure. Asia-Pacific is expected to be the fastest-growing region during the forecast period. The market analysis covers Asia-Pacific, Southeast Asia, Western Europe, Eastern Europe, North America, South America, the Middle East, and Africa.
Countries covered include Australia, Brazil, China, France, Germany, India, Indonesia, Japan, Taiwan, Russia, South Korea, the United Kingdom, the United States, Canada, Italy, and Spain.
Markets Covered:
1) By Component: Software; Services
2) By Therapeutic Area: Oncology; Neurological Disorders; Infectious Diseases; Cardiovascular Diseases; Rare Diseases; Metabolic Disorders; Other Therapeutic Areas
3) By Deployment Mode: On-Premises; Cloud-Based
4) By Application: Target Identification; Lead Compound Generation; Molecular Property Prediction; Absorption, Distribution, Metabolism, Excretion, And Toxicity (ADMET Prediction); Other Applications
5) By End User: Pharmaceutical Companies; Biotechnology Companies; Academic And Research Institutes; Contract Research Organizations; Other End Users
Subsegments:
1) By Software: Cloud Based Software; On Premise Software; Machine Learning Software; Deep Learning Software; Molecular Modeling Software; Data Analytics Software; Workflow Automation Software
2) By Services: Consulting Services; Integration Services; Maintenance And Support Services; Training And Education Services; Managed Services; Data Annotation Services; Model Development Services
Time Series: Five years historic and ten years forecast.
Data: Ratios of market size and growth to related markets, GDP proportions, expenditure per capita.
Data Segmentation: Country and regional historic and forecast data, market share of competitors, market segments.
Companies Featured
- Schrodinger Inc. XtalPi Holdings Ltd. Owkin Inc. Insilico Medicine Inc. Recursion Pharmaceuticals Inc. Deep Genomics Inc. Iktos SA Atomwise Inc. Terray Therapeutics Inc. Evogene Ltd. Genesis Therapeutics Inc. Insitro Inc. Verge Genomics Inc. DeepCure Inc. Cloud Pharmaceuticals Inc. Gero LLC Chai Discovery Inc. Latent Labs Ltd. BioAge Labs Inc. Peptone Ltd. Generate Biomedicines Inc.
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