Computer-Aided Drug Discovery Market Size, Share, Growth, Trends, and Global Industry Analysis: By Type (Structure Based Drug Design, Ligand Based Drug Design, Sequence Based Drug Design), By Application (Oncology, Neurology, Cardiovascular Disease, Diabetes, Respiratory Disease, Others), By End-User (Pharmaceutical and Biotechnology Companies, Research Laboratories, Others) and Region Forecast 2020-2031

Computer-Aided Drug Discovery Market size was valued at US$ 4,150.9 million in 2024 and is expected to reach US$ 7,986.7 million by 2031, growing at a significant CAGR of 9.1% from 2025-2031. Computer-aided drug discovery (CADD) is an advanced computer tool for finding and developing new therapeutic leads. Computer-aided drug design includes computational chemistry, molecular modelling, molecular design, and rational drug design. CADD is used to increase the quality of previously identified leads. CADD approaches are gaining acceptance and popularity in the academic and pharmaceutical communities. CADD saves time; it is rapid and inexpensive.

Increased instances of chronic and undiagnosed diseases are predicted to accelerate the requirement for quick drug development, boosting the market growth over the forecast period. CADD is a current technique in which researchers and analysts use software to evaluate, design, develop, monitor, and investigate the three-dimensional structure of a target disease molecule and its complementary biomolecule ligand. This strategy is popular among researchers since it accelerates research and drug development. Strategic collaborations between market competitors, combined with increased medicine demand, are projected to drive the global market.

Key Developments:

• In January 2024, Bayer collaborated with Google Cloud to accelerate in-silico research and development, including big quantum chemistry calculations.

Computer-Aided Drug Discovery Market Segmentation:

Based on the type:

• Structure Based Drug Design
• Ligand Based Drug Design
• Sequence Based Drug Design

Among the types, the structure-based drug design segment stands out as the leading driver in the Computer-Aided Drug Discovery (CADD) Market. This approach relies on detailed 3D structural information about biological targets, allowing researchers to design highly specific and effective molecules with greater precision. Structure-based drug design enables scientists to visualize how potential drug compounds interact at the molecular level, significantly improving the chances of discovering potent and selective candidates.

The widespread adoption of advanced techniques such as X-ray crystallography, cryo-electron microscopy, and molecular docking simulations has further accelerated the growth of this segment. Pharmaceutical and biotech companies increasingly favor this method because it reduces trial-and-error experimentation, shortens development timelines, and minimizes costs. As the demand for targeted therapies continues to grow, structure-based drug design solidifies its position as the most influential segment, driving innovation and shaping the future of drug discovery.

Based on the application:

• Oncology
• Neurology
• Cardiovascular Disease
• Diabetes
• Respiratory Disease
• Others

Among the applications, oncology emerges as the leading driver in the computer-Aided Drug Discovery (CADD) Market. The rising global burden of cancer and the urgent need for more effective, targeted therapies have intensified the focus on oncology research. CADD tools play a critical role in this area by enabling researchers to identify and optimize compounds that specifically target cancer-related proteins and pathways. Through advanced modelling, virtual screening, and structure-based design, scientists can develop drugs that offer higher efficacy and lower toxicity profiles compared to conventional treatments.

Additionally, the growing trend toward personalized medicine in oncology where treatments are tailored to individual patients’ genetic and molecular profiles further drives the demand for sophisticated computational platforms. Pharmaceutical and biotech companies are heavily investing in CADD technologies to accelerate the development of next-generation cancer therapies, making oncology the dominant and most dynamic application segment fuelling market growth.

Based on the End-User:

• Pharmaceutical and Biotechnology Companies
• Research Laboratories
• Others

Among the end-users, pharmaceutical and biotechnology companies clearly lead the computer-Aided Drug Discovery (CADD) Market. These companies face intense pressure to shorten development timelines, reduce costs, and deliver innovative therapies to address complex and unmet medical needs. By integrating CADD platforms into their R&D workflows, pharmaceutical and biotech firms can efficiently screen vast compound libraries, simulate molecular interactions, and identify promising drug candidates much earlier in the development process. This accelerates the pipeline while minimizing the risk of late-stage failures.

Additionally, the rising demand for personalized medicine and precision therapies further compels these companies to adopt advanced computational tools for designing highly targeted and effective molecules. As competition intensifies in the global drug discovery landscape, leveraging CADD has become a strategic priority for staying ahead. As a result, pharmaceutical and biotechnology companies dominate the market, driving the largest share of investments and innovation in this space.