According to Towards Healthcare market data, the structural biology and molecular modeling market is expected to grow from USD 9.55 billion in 2025 to USD 40.4 billion by 2035, reflecting a CAGR of 15.51%. The growing drug discovery research and increasing R&D investments drive the global market. The availability of state-of-the-art R&D facilities and the presence of key players contribute to North America’s dominance.
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Key Takeaways
➜ Structural biology and molecular modeling market to crossed USD 9.55 billion by 2025
➜ Market projected at USD 40.4 billion by 2035
➜ CAGR of 15.51% expected in between 2026 to 2035
➜ North America held a major revenue share of approximately 41% in the market in 2024.
➜ Asia-Pacific is expected to witness the fastest growth during the predicted timeframe.
➜ By application, the drug discovery & design segment contributed the biggest revenue share of approximately 42% in the structural biology and molecular modeling market in 2024.
➜ By application, the biomolecular interaction prediction segment is expected to expand rapidly in the market in the coming years.
➜ By tool/technique, the x-ray crystallography segment dominated the market with a share of approximately 37% in 2024.
➜ By tool/technique, the cryo-electron microscopy segment is expected to witness the fastest growth in the market over the forecast period.
➜ By component, the software segment accounted for the highest revenue share of approximately 46% in the market in 2024.
➜ By component, the services segment is expected to witness the fastest growth in the market over the forecast period.
➜ By end-user, the pharmaceutical & biotechnology companies segment held a dominant revenue share of approximately 52% in the structural biology and molecular modeling market in 2024.
➜ By end-user, the contract research organizations (CROs) segment is expected to grow with the highest CAGR in the market during the studied years.
➜ By therapeutic area, the oncology segment led the market with a share of approximately 44% in 2024.
➜ By therapeutic area, the contract neurological disorders segment is expected to grow at the fastest CAGR in the market during the forecast period.
What are Structural Biology and Molecular Modeling?
The structural biology and molecular modeling market is driven by increasing R&D investments, advancement in AI, and increasing chronic disease incidence. The structural biology and molecular modeling focus on understanding the structure, interaction, and dynamics of biological molecules at the molecular level. They are used for drug discovery, designing, development, discovering disease mechanisms, as well as biomolecular interactions.
What are the Major Growth Drivers in the Market?
The growing development of biologics and targeted therapies is the major driver in the structural biology and molecular modeling market. This is increasing the demand for various structural biology and molecular modeling solutions to accelerate their development and innovations. Additionally, growing drug discovery and development, advancements in computational tools, outsourcing trends, and increasing demand for precision medicine are some of the other market drivers.
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What are the Key Drifts in the Market?
The structural biology and molecular modeling market has been expanding due to the growing acquisitions and collaborations to launch and enhance the use of various structural biology and molecular modeling solutions.
➜ In July 2025, a successful acquisition of Molab.ai, which is a pioneer in artificial intelligence technologies tailored for molecular research, was announced by Cresset, where the computational chemistry platform of Molab.ai will be used by Cresset to develop highly predictive ADME models.
➜ In January 2025, to accelerate the novel small molecule drug discovery and optimization by developing transformative computation approaches, a collaboration between Psivant Therapeutics and Acellera Therapeutics was announced.
What is the Significant Challenge in the Market?
High cost acts as the major challenge in the structural biology and molecular modeling market. Their equipment, software, and services are often expensive due to the integration of advanced technologies, which limit their use by small and mid-sized companies. Moreover, a shortage of skilled personnel, integration challenges, and regulatory hurdles are other market restraints.
Regional Analysis
Why did North America Dominate the Market in 2024?
In 2024, North America captured the largest revenue share by 41% in the structural biology and molecular modeling market, owing to well-developed industries. This increased R&D activities, contributing to the growth in demand for structural biology and molecular modeling tools and services. The institutes and universities also increased their demand for research, with government funding and private investment encouraging their adoption and innovation, and leading to new collaboration among them, which contributed to market growth.
Structural biology and molecular modeling in the U.S. are expanding through increased integration of AI-driven analysis, collaborations between academia and industry, advanced computing infrastructure, and rising demand for precision-focused drug discovery approaches across diverse scientific and therapeutic fields today.
What Made the Asia Pacific the Fastest Growing Region in the Market in 2024?
Asia Pacific is expected to host the fastest growth in the structural biology and molecular modeling market during the forecast period, due to expanding pharmaceutical and biotechnology industries, which have increased the demand for these tools and services for the growing R&D activities. The companies are also developing advanced solutions by merging AI technologies, which is increasing their accuracy and driving their adoption rates. Moreover, growing startups and the CRO ecosystem are also increasing their use, promoting market growth.
China’s structural biology and molecular modeling market is advancing rapidly due to government-supported biotech initiatives, expanded high-performance computing capacity, growing adoption of AI platforms, and increased investment from biopharma companies seeking faster discovery cycles across academic and translational research environments.
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Segmental Insights
By application analysis
What Made Drug Discovery & Design the Dominant Segment in the Market in 2024?
By application, the drug discovery & design segment held the largest share in the structural biology and molecular modeling market in 2024, due to growing R&D activities. They were also essential for the identification of targets, where the development of biologics and small molecules also increased their use.
By application, the biomolecular interaction prediction segment is expected to show the fastest growth rate during the predicted time, due to growing interest in precision medicine. They are being used in understanding various protein interactions, target identification, and drug discovery, which is increasing their demand.
By tool/technique analysis
Why Did the X-ray Crystallography Segment Dominate in the Market in 2024?
By tool/technique, the X-ray crystallography segment led the structural biology and molecular modeling market in 2024, as it is the most widely used method. They offered enhanced accuracy, which increased their use in drug development. They were also used for structural analysis across industries and institutes.
By tool/technique, the cryo-electron microscopy segment is expected to show the highest growth during the predicted time, as it offers improved resolution. They are being used to study multiprotein complexes. Additionally, they are being used for drug discovery and the development of biomolecules.
By component analysis
Which Component Type Segment Held the Dominating Share of the Market in 2024?
By component, the software segment held the dominating share in the structural biology and molecular modeling market in 2024, as it was used for structure prediction. Moreover, they were also used for docking, as well as integrated with structural interaction data and genomics, which increased their adoption for various R&D activities.
By component, the services segment is expected to show the fastest growth rate during the upcoming years, to leverage expertise in advanced modelling. At the same time, the growing outsourcing trend and expanding CRO are also increasing their demand, as the growing R&D activities are also relying on them.
By end-user analysis
How did the Pharmaceutical & Biotechnology Companies Segment dominate the Market in 2024?
By end-user, the contract research organizations (CROs) segment is expected to show the fastest growth rate during the upcoming years, due to increasing outsourcing trends. The increasing demand for expertise and advanced technologies is also increasing their use, leading to new collaborations.
By therapeutic area analysis
Why Did the Oncology Segment Dominate in the Market in 2024?
By therapeutic area, the oncology segment held the largest share in the structural biology and molecular modeling market in 2024, due to growth in its incidence rates. They were used to discover the molecular mechanism of cancer as well as for drug design and development. They were also used in the development of personalized treatment options.
By therapeutic area, the neurological disorders segment is expected to show the highest growth during the upcoming years, due to their growing cases. They are being used to discover their mechanisms. Moreover, advanced computational tools are also being integrated, which is increasing their use in the development of various treatment options.
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Recent Developments in the Market
➜ In September 2025, ROCS X, an AI-enabled virtual screening solution providing 3D searches of trillions of drug-like molecules, was launched by Cadence Molecular Sciences.
➜ In March 2025, Neo-1, which is a model providing systematic re-wiring of possible protein interactions and promoting novel therapeutics development, was launched by VantAI.
Structural Biology and Molecular Modeling Market Key Players List
➤ Cresset Group
➤ Chemical Computing Group (CCG)
➤ Leadscope (Instem)
➤ Accelrys (now part of BIOVIA)
➤ Nimbus Therapeutics
➤ Cambridge Crystallographic Data Centre (CCDC)
➤ DeepMind (AlphaFold)
➤ Acellera Ltd.
➤ OpenMM/GROMACS
➤ RELION (University of Cambridge)
➤ Biovia Discovery Studio
Segments Covered in The Report
By Application
• Drug Discovery & Design
• Biomolecular Interaction Prediction
• Protein Engineering
• Functional Genomics
• Epigenetics & Gene Regulation
• Structural Virology
• Metabolic Pathway Analysis
By Tool/Technique
• X-Ray Crystallography
• Cryo-Electron Microscopy (Cryo-EM)
• Nuclear Magnetic Resonance (NMR) Spectroscopy
• Small-Angle X-ray Scattering (SAXS)
• Molecular Dynamics Simulation
• Quantum Mechanics (QM)/Molecular Mechanics (MM) Hybrid Modeling
• Homology & Ab Initio Modeling
• Docking Tools
• Visualization & Analytical Software
By Component
• Software
○ Molecular Visualization Software
○ Docking & Simulation Tools
○ Protein Structure Prediction Software
○ Sequence Alignment & Homology Modeling Software
• Services
○ Computational Modeling Services
○ Custom Protein Modeling
○ Drug Binding & Interaction Analysis
○ Data Management & Storage
• Hardware
○ High-Performance Computing (HPC) Systems
○ GPU Accelerators
By End-User
• Pharmaceutical & Biotechnology Companies
• Contract Research Organizations (CROs)
• Academic & Research Institutes
• Government & Public Research Labs
• Others (Healthcare Startups, AI-based Drug Developers, etc.)
By Therapeutic Area
• Oncology
• Neurological Disorders
• Infectious Disorders
• Metabolic & Genetic Disorders
• Cardiovascular Diseases
• Immunological & Inflammatory Diseases
• Others (Rare Diseases, Dermatology, etc.)
By Region
• U.S.
• Canada
• Mexico
• Rest of North America
South America
• Brazil
• Argentina
• Rest of South America
Europe
• Western Europe
○ Germany
○ Italy
○ France
○ Netherlands
○ Spain
○ Portugal
○ Belgium
○ Ireland
○ UK
○ Iceland
○ Switzerland
○ Poland
○ Rest of Western Europe
• Eastern Europe
○ Austria
○ Russia & Belarus
○ Türkiye
○ Albania
○ Rest of Eastern Europe
Asia Pacific
• China
• Taiwan
• India
• Japan
• Australia and New Zealand,
• ASEAN Countries (Singapore, Malaysia)
• South Korea
• Rest of APAC
MEA
• GCC Countries
• Saudi Arabia
• United Arab Emirates (UAE)
• Qatar
• Kuwait
• Oman
• Bahrain
• South Africa
• Egypt
• Rest of MEA
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