Artificial Intelligence (AI) For De Novo Drug Design Market Global Report 2026

The artificial intelligence (AI) for de novo drug design market size has grown exponentially in recent years. It will grow from $1.9 billion in 2025 to $2.55 billion in 2026 at a compound annual growth rate (CAGR) of 34.0%. The growth in the historic period can be attributed to high R&D costs in traditional drug discovery, increasing demand for faster drug development, growing adoption of computational chemistry tools, rising pharmaceutical investments, and expanding academic and research collaborations.

The artificial intelligence (AI) for de novo drug design market size is expected to see exponential growth in the next few years. It will grow to $8.12 billion in 2030 at a compound annual growth rate (CAGR) of 33.6%. The growth in the forecast period can be attributed to the growing adoption of AI-driven lead compound generation, increasing use of ADMET prediction models, rising integration of cloud and on-premises deployment, expansion of model development and data annotation services, and growing collaboration between pharmaceutical and biotech companies. Major trends in the forecast period include increasing adoption of cloud-based AI platforms, rising demand for deep learning-based drug design software, growing integration of workflow automation in drug discovery, expansion of molecular property prediction tools, and rising focus on targeted therapeutic area applications.

The increasing prevalence of complex diseases is anticipated to drive the growth of the artificial intelligence (AI) for the de novo drug design market going forward. Complex diseases are health conditions caused by a combination of genetic, environmental, and lifestyle factors, often affecting multiple body systems and requiring advanced or long-term medical management. The prevalence of complex diseases is increasing due to unhealthy lifestyle habits, which raise the risk of chronic conditions such as diabetes, cardiovascular diseases, and certain cancers. Artificial intelligence (AI) for de novo drug design facilitates the discovery of novel therapies by analyzing complex biological data and predicting effective drug candidates, thereby addressing the challenges associated with multifactorial and chronic complex diseases. For instance, in February 2024, according to the World Health Organization, a Switzerland-based international organization, more than 35 million new cancer cases are projected by 2050, representing a 77% increase compared to the estimated 20 million cases recorded in 2022. Therefore, the increasing prevalence of complex diseases is driving the growth of the artificial intelligence (AI) for de novo drug design market.

Major companies operating in the artificial intelligence (AI) for de novo drug design market are concentrating on developing innovative solutions, such as artificial intelligence (AI)-native drug discovery platforms, to accelerate the design and optimization of novel small molecules. Artificial intelligence (AI)-native drug discovery platforms are integrated systems that leverage AI models to generate, predict, and select novel molecules from scratch, helping accelerate drug discovery by identifying promising compounds more rapidly and efficiently than traditional trial-and-error approaches. For instance, in November 2025, Terray Therapeutics, a US-based biotechnology company, launched EMMI (Experimentation Meets Machine Intelligence), an AI-native drug discovery platform specifically designed for de novo small molecule design. The platform integrates Terray’s proprietary ultra-miniaturized experimental hardware with a highly automated laboratory and the Chemistry-Oriented AI Transformer Interface, third generation (COATI3) chemistry foundation model, enabling it to generate millions of novel molecules, predict their potency, identify the most promising candidates, and iteratively optimize them. The platform’s generative AI employs reinforcement learning to propose synthetically accessible molecules, while predictive AI models rapidly assess properties such as potency, selectivity, solubility, metabolism, and clearance, and the selection AI determines which molecules to synthesize to reduce time and costs by up to threefold compared to industry standards. EMMI is applicable across internal immunology programs as well as partnerships focused on previously unexplored chemical space, positioning it as a transformative tool for de novo drug design.

In July 2023, BioNTech SE, a Germany-based biopharmaceutical technology company, acquired InstaDeep Ltd. for $549 million (€500 million). Through this acquisition, BioNTech sought to strengthen and expand its strategic capabilities in artificial intelligence-driven drug discovery and development by integrating advanced AI/ML technologies to accelerate the design of next-generation immunotherapies and vaccines. InstaDeep Ltd. is a UK-based technology company specializing in advanced artificial intelligence and machine learning solutions that support de novo drug design.

Major companies operating in the artificial intelligence (AI) for de novo drug design market are Schrödinger 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.

North America was the largest region in the artificial intelligence (AI) for de novo drug design market in 2025. Asia-Pacific is expected to be the fastest-growing region in the forecast period. The regions covered in the artificial intelligence (AI) for de novo drug design market report are Asia-Pacific, South East Asia, Western Europe, Eastern Europe, North America, South America, Middle East, Africa.

The countries covered in the artificial intelligence (AI) for de novo drug design market report are Australia, Brazil, China, France, Germany, India, Indonesia, Japan, Taiwan, Russia, South Korea, UK, USA, Canada, Italy, Spain.

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