AI in Drug Discovery Market

The report "AI in Drug Discovery Market by Process (Target, Lead), Use Case (Repurposing, DE Novo Drug Design [Vaccine] Optimization, Disease Understanding, PK/PD), Therapy (Cancer, CNS), Tool (DL [CNN, GAN]), End User - Global Forecast to 2031", is projected to grow from USD 5.09 billion in 2026 and to reach USD 17.56 billion by 2031, at a Compound Annual Growth Rate (CAGR) of 28.1% during the forecast period.

Browse 355 market data Tables and 65 Figures spread through 450 Pages and in-depth TOC on "AI in Drug Discovery Market by Process (Target, Lead), Use Case (Repurposing, DE Novo Drug Design [Vaccine] Optimization, Disease Understanding, PK/PD), Therapy (Cancer, CNS), Tool (DL [CNN, GAN]), End User - Global Forecast to 2031"
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The market is driven by increasing pharmaceutical investments in AI-enabled R&D, the growing adoption of generative AI and foundation models, and the rising need to reduce drug discovery timelines and costs. Governments across Asia Pacific, North America, and Europe are also strengthening national AI capabilities to accelerate innovation in life sciences. For instance, in 2026, IndiaAI and the Indian Council of Medical Research (ICMR) signed a strategic partnership to develop a national AI ecosystem for healthcare by integrating AI infrastructure with biomedical research capabilities. Similarly, Singapore expanded investments under its National AI Strategy 2.0 and National AI Research and Development Plan to strengthen AI adoption across healthcare and biomedical sciences. At the same time, China continues to advance AI deployment through its Next Generation Artificial Intelligence Development Plan. These initiatives, coupled with increasing adoption of AI across pharmaceutical research, are contributing significantly to the continued expansion of the AI in drug discovery market.

De novo drug design segment held the largest share of the AI in drug discovery market in 2025

By use case, the de novo drug design segment accounted for the largest market share in 2025. The increasing adoption of generative AI, deep learning, and foundation models has significantly improved the ability to design novel molecular structures with desired biological and physicochemical properties. AI-driven de novo design enables researchers to rapidly generate, screen, and optimize candidate molecules while reducing reliance on traditional trial-and-error approaches. Pharmaceutical and biotechnology companies are increasingly integrating generative AI into their drug discovery workflows to accelerate early-stage research, improve candidate quality, and enhance R&D productivity. As AI models continue to evolve with access to larger biological and chemical datasets, de novo drug design is expected to remain one of the most commercially significant applications within the AI in drug discovery market.

Cloud-based segment to witness a significant CAGR in the AI in drug discovery market from 2026 to 2031

By deployment model, the cloud-based segment is projected to record a commendable CAGR from 2026 to 2031. The widespread adoption of cloud platforms is driven by the growing computational requirements of AI models, the increasing use of large-scale biological and chemical datasets, and the need for scalable infrastructure to support collaborative drug discovery. Cloud deployment enables pharmaceutical companies and biotechnology firms to access high-performance computing resources, accelerate AI model training, facilitate secure data sharing, and integrate multiple research workflows across geographically distributed teams. In addition, growing partnerships between AI platform providers and cloud service providers are enabling organizations to deploy advanced AI capabilities without substantial investments in on-premises infrastructure, further strengthening the market position of cloud-based solutions.

Asia Pacific to exhibit the highest growth rate in the AI in drug discovery market during the forecast period

Based on region, Asia Pacific is projected to register the highest CAGR during the forecast period. The region is witnessing rapid growth in pharmaceutical R&D investments, expanding biotechnology ecosystems, and increasing government support for artificial intelligence and life sciences innovation. Countries such as China, Japan, South Korea, Singapore, and India are strengthening AI research capabilities through national AI strategies, investments in high-performance computing, and initiatives supporting biomedical research and precision medicine. Growing collaborations between pharmaceutical companies, AI technology providers, research institutes, and academic organizations are further accelerating the adoption of AI-enabled drug discovery platforms. These developments are expected to position Asia Pacific as the fastest-growing regional market during the forecast period.

Key Players

The prominent players operating in the AI in drug discovery market include NVIDIA Corporation (US), Schrödinger, Inc. (US), Recursion (US), Insilico Medicine (US), Google (US), Microsoft Corporation (US), Tempus AI, Inc. (US), Illumina, Inc. (US), XtalPi Inc. (China), and Iktos (France), among others. These companies adopted strategies such as product launches, product updates, expansions, partnerships, collaborations, and mergers & acquisitions to strengthen their market presence in the AI in drug discovery market.

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