Computer-Aided Drug Design (CADD) Market Competitive Landscape Report – Towards Healthcare

This report by Towards Healthcare, a sister firm of Precedence Research, offers a concise overview of the global CADD market, its growth drivers, and key trends.

Ottawa, Oct. 09, 2025 (GLOBE NEWSWIRE) -- The global computer-aided drug design (CADD) market is experiencing rapid growth, projected to generate hundreds of millions in revenue between 2025 and 2034. This expansion is fueled by increasing investments, technological innovation, and rising demand across various industries.

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Key Takeaways

North America was dominant in the market share by 45% in 2024.
Asia-Pacific is expected to grow at the fastest CAGR during the projected period.
By type, the structure-based drug design (SBDD) segment led the market in 2024.
By type, the ligand-based drug design (LBDD) segment is expected to be the fastest-growing in the coming years.
By technology, the molecular docking segment held a major share of the market in 2024.
By technology, the AI/ML-based drug design segment is expected to grow rapidly during 2025-2034.
By application, the cancer research segment dominated the global computer-aided drug design (CADD) market in 2024.
By application, the infectious diseases segment is expected to witness rapid expansion in the predicted timeframe.
By end-user, the pharmaceutical and biotech companies segment registered dominance in the market in 2024.
By end-user, the academic & research institutes segment is expected to grow at a rapid CAGR during 2025-2034.
By deployment mode, the on-premise segment accounted for the biggest revenue share of the market in 2024.
By deployment mode, the cloud-based segment is expected to be the fastest-growing in the studied years.

What is the Computer-Aided Drug Design (CADD)?

The computer-aided drug design (CADD) market promotes the application of computational approaches in boosting drug discovery with the identification, optimization, and prediction of drug candidates. The market is fueled by the escalating need for quicker, more affordable drug development, the growing incidence of chronic diseases, the integration of AI and machine learning, and advances in high-resolution imaging. In 2025, the market is imposing the exploration of de novo design and property prediction, the use of water pharmacophores and free energy perturbation for more precise simulations, and the adoption of quantum computing for prospective, robust molecular modeling.

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What are the Significant Drivers Involved in the Market Expansion?

A vital driver is an accelerating requirement for rapid, efficient drug development approaches, as well as the increasing research activities, efforts that are impacting the computer-aided drug design (CADD) market. Alongside, the ongoing breakthroughs in computing power are enabling more precise modeling and simulations. Also, various companies are supporting CADD by active investment in R&D, with increased collaborations, and rising development of tailored medicine.

Trends in the Computer-Aided Drug Design (CADD) Market

The global market is stepping into innovations in drug discovery by integrating with technologies, like AI, ML, and other software, which further assist in the novel treatments.

In August 2025, Chai Discovery scored $70M to evolve its new Chai-2 platform to design, from square one, completely new antibodies for viruses and cancer.
In January 2025, Absci Corporation, a data-first generative AI drug creation company, collaborated with AMD to deploy AMD Instinct accelerators and ROCm software to power critical AI drug discovery workloads.
In February 2025, Latent Labs, the company building AI foundation models to make biology programmable, secured $50M in total funding to establish generative AI models that develop entirely new proteins.

What is the Emerging Challenge in the Market?

The computer-aided drug design (CADD) market is facing hindrance because of inaccurate, incomplete, or proprietary datasets, which further result in flawed predictions from computational models. Additionally, sometimes the market has issues with the lack of standardized protocols for data collection and testing.

Regional Analysis

Why did North America Dominate the Market in 2024?

North America held the biggest revenue share by 45% in the computer-aided drug design (CADD) market in 2024. North America’s vast area is experiencing the growth in cancer, neurological disorders, and cardiovascular diseases, which are further demanding less time-consuming & inexpensive solutions with faster ability like CADD. Recently, the US used structure-based virtual screening with tools, particularly AutoDock Vina, in the determination of targets, such as the RdRp enzyme in antivirals, and molecular dynamics (MD) simulations to design drugs, especially imatinib for cancer.

What Made the Asia Pacific Grow Significantly in the Market in 2024?

During 2025-2034, the Asia Pacific is anticipated to expand rapidly in the computer-aided drug design (CADD) market. The emergence of drivers, like a combination of technological innovation, growing healthcare demands, and strategic regional benefits, is supporting the overall ASAP market growth. The latest efforts in ASAP encompass the AI-enabled machine learning used for precision cancer treatments by Australia, an innovative deep learning-powered software in China, and the launch of a data-integrated platform for the estimation of adverse drug reactions by India.

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Computer-Aided Drug Design (CADD) Market: Government Initiatives in 2025

Country	Regulatory Body	Initiatives
U.S.	US FDA (Food and Drug Administration)	Issued with the title Considerations for the Use of Artificial Intelligence to Support Regulatory Decision Making for Drug and Biological Products.
China	Shanghai government	In December 2024, the government introduced its "AI + Medicine" plan for 2025–2027.
Japan	Ministry of Health, Labor, and Welfare (MHLW)	In January 2025, the Ministry of Health, Labor, and Welfare (MHLW) announced a long-term fund to support new drug development, with AI-enabled discovery identified as a major area of focus.

Segmental Insights

By type analysis

Why did the Structure-Based Drug Design (SBDD) Segment Lead the Market in 2024?

The structure-based drug design (SBDD) segment accounted for a major share of the computer-aided drug design (CADD) market in 2024. It is usually dependent on the 3D structural information of biological targets for detecting and optimizing potential novel drug molecules. In 2025, the Nirmatrelvir/ritonavir (Paxlovid) applied SBDD principles to evolve protease inhibitors, leveraging its role in faster drug response to new pathogens. Alongside, SBDD is widely employed in drug repurposing and virtual screening.

Whereas the ligand-based drug design (LBDD) segment is estimated to register rapid expansion. This type of design is used in diverse techniques, particularly quantitative structure-activity relationships (QSAR), pharmacophore modeling, molecular similarity and fingerprint-based methods, & ml models. Currently, LBDD is highly exploring scaffold hopping, a technique to identify new, structurally varied molecules that exhibit similar biological activity to a known lead compound.

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By technology analysis

What Made the Molecular Docking Segment Dominant in the Market in 2024?

The molecular docking segment led the computer-aided drug design (CADD) market in 2024. This type of technology is integrated with machine learning for enhanced accuracy and the transformation of novel techniques, such as ensemble docking and covalent docking, to robustly manage protein flexibility. Besides this, ongoing integration with other computational methods, like molecular dynamics (MD) simulations for a more complete analysis of interactions.

However, the AI/ML-based drug design segment is predicted to expand at a rapid CAGR during 2025-2034. The use of these technologies in the analysis of massive, complex datasets in boosting research activities accelerates clinical success rates and identifies new therapies for chronic and rare diseases. The latest example is Insilico Medicine's generative AI platform, which had detected the target and created this drug for treating fibrosis.

By application analysis

How did the Cancer Research Segment Dominate the Market in 2024?

In 2024, the cancer research segment captured a dominant share of the global computer-aided drug design (CADD) market. The segment is mainly driven by an emergency demand for new and more efficacious cancer treatments, and is provided by technological advancements like artificial intelligence (AI). Linvoseltamab (Lynozyfic), a bispecific T-cell engager for multiple myeloma, was approved by the FDA in July 2025. This uses CADD to explore binding simultaneously to cancer cells and immune cells to offer a targeted immune response.

However, the infectious diseases segment will expand rapidly in the coming era. Global patients are facing the rapid emergence of antimicrobial resistance, as well as developing new pathogens, like COVID-19 are fostering innovations in drug designing by using the latest and sophisticated technologies, such as CADD. In March 2025, CADD-guided design of coumarin-based compounds as potential antibiotics, aided with molecular docking and dynamics simulations, which examines the binding of these compounds to bacterial DNA gyrase, was published.

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By end-user analysis

Why did the Pharmaceutical and Biotech Companies Segment Lead the Market in 2024?

The pharmaceutical and biotech companies segment held a major share of the computer-aided drug design (CADD) market in 2024. A rise in demand for more effective drug discovery processes, the robustness of CADD in the prediction of drug toxicity early, and the increasing collaborative ecosystem involving pharmaceutical companies, biotech firms, and academic institutions are fueling the segmental growth. These companies are increasingly adopting cloud-based solutions and de novo drug design for developing novel targeted therapies.

On the other hand, the academic & research institutes segment will expand fastest. These institutions are bolstering approaches in deep generative models with expanded virtual screening, protein structure prediction, and study of ADMET properties. Ongoing collaboration of academic labs often with pharmaceutical companies, facilitating expertise and contributing to the discovery and improvements in new drug leads. These research institutions are further leveraging the use of CADD in designing inhibitors for the enzyme -secretase, a target for Alzheimer's disease.

By deployment mode analysis

How did the On-Premise Segment Dominate the Market in 2024?

In 2024, the on-premise segment led with a major share of the computer-aided drug design (CADD) market. A prominent advantage is that data within their own firewalls lowers the risk of external breaches or unauthorized access from third-party cloud providers. Alongside, academic institutions and biotech companies are widely using on-premise systems for projects that demonstrate complex, newly discovered biological targets. It also gives rise to the maintenance control over the complete data lifecycle to comply with regulations, specifically HIPAA in healthcare.

Moreover, the cloud-based segment is estimated to witness the fastest expansion during 2025-2034. This system encompasses rapid, affordable, flexible, on-demand access to high-performance computing resources. Recently, these platforms have been incorporated into structure-based drug design targeting key cancer-related proteins like EGFR, such as the development of drugs like gefitinib and erlotinib. They are also offering access to complex computational systems, particularly combined Quantum Mechanics (QM) and Molecular Mechanics (MM) simulations.

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Ongoing Developments in the Computer-Aided Drug Design (CADD) Market

In August 2025, Polaris Quantum Biotech (PolarisQB) officially launched QuADD (Quantum-Aided Drug Design), a SaaS platform for drug discovery that applies quantum computing and artificial intelligence.
In June 2025, Symbiotic.blue, the UK’s newest Techbio company, launched a next-generation artificial intelligence-driven drug discovery (AIDD) platform by aligning the power of generative AI with brain-inspired methodologies.
In May 2025, Profluent, an AI-assisted protein design company, unveiled ProGen3, a new family of advanced protein models trained on the world’s largest curated protein sequence dataset.
In March 2025, Google DeepMind introduced TxGemma, an open collection of AI models evolved to boost the effectiveness of drug discovery and clinical trial predictions.

Computer-Aided Drug Design (CADD) Market Key Players List

Schrödinger, Inc.
BIOVIA (Dassault Systèmes)
Certara
Cresset
OpenEye Scientific Software
ChemAxon
Accelrys (now part of BIOVIA)
Elsevier (via their PharmaPendium and related software)
Molsoft LLC
ChemDiv, Inc.
Simulations Plus, Inc.
Insilico Medicine
Exscientia
Atomwise
Genedata AG
Maestro (by Schrödinger)
Accenture (AI and cloud-based drug design services)
IBM Watson Health
Chemical Computing Group (CCG)
BioSolveIT GmbH

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Segments Covered in the Report

By Type 

Structure-Based Drug Design (SBDD)
Ligand-Based Drug Design (LBDD)
Others

By Technology 

Molecular Docking
Molecular Dynamics Simulation
Quantitative Structure-Activity Relationship (QSAR)
Pharmacophore Modeling
Virtual Screening
Others: AI/ML-based drug design, Deep learning, Quantum computing applications.

By Application 

Infectious Diseases 
Cardiovascular Diseases
Neurological Disorders
Others: Autoimmune diseases, metabolic disorders, and rare diseases.

By End Use

Academic and Research Institutes 
Contract Research Organizations (CROs)
Others: Government agencies.

By Deployment Mode 

On-premise
Cloud-based

By Region

North America
- U.S.
- Canada
Asia Pacific
- China
- Japan
- India
- South Korea
- Thailand
Europe
- Germany
- UK
- France
- Italy
- Spain
- Sweden
- Denmark
- Norway
Latin America
- Brazil
- Mexico
- Argentina
Middle East and Africa (MEA)
- South Africa
- UAE
- Saudi Arabia
- Kuwait

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