Molecular Modeling Market Size & Outlook, 2025-2033

Molecular Modeling Market Size

The global molecular modeling market size was valued at USD 1.23 billion in 2024 and is anticipated to grow from USD 1.45 billion in 2025 to reach USD 5.11 billion in 2033, growing at a CAGR of 17.1% during the forecast period (2025–2033).

Increased frequency of chronic diseases resulting in medication development and increased investment in R&D by pharmaceutical and biotechnology businesses are the primary market drivers boosting molecular modeling market growth.

Molecular modeling is a computational tool for simulating and analyzing molecule behavior at the atomic and molecular levels. This method studies molecules' structure, behavior, and interactions using mathematical models and computer simulations. Molecular modeling is widely used in various scientific fields, including chemistry, biology, materials science, and drug development.

The advancement of new technologies driving the market throughout the forecast period is expected to increase the molecular modeling market share. However, the industry's shortage of trained and skilled experts stifles market expansion. Furthermore, increased R&D investment by pharmaceutical and biotechnology businesses is fueling market expansion.

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Molecular Modeling Market Growth Factor

Drug Discovery and Development

Knowledge of the chemistry of molecules and their relationship to life processes drives drug discovery and development. Some medications used in modern medicine were discovered in animals or are based on chemicals found in animals. The rising complexity and cost of bringing new pharmaceuticals to market have prompted pharmaceutical corporations to use molecular modeling techniques to expedite drug development. Using molecular modeling approaches, researchers can improve the chemical structure of a lead product to improve its binding affinity, specificity, and pharmacokinetic qualities.

Molecular modeling aids in refining and enhancing the chemical structure of prospective medication candidates for increased efficacy and less negative effects during lead optimization. Computational chemistry techniques enable the change of a lead compound's structure to increase its binding affinity and pharmacokinetic features, ultimately producing a more effective medicine. Given the widespread usage of molecular modeling in these industries, the pharmaceutical and biotechnology segments are key contributors to market growth. India's economy is expected to reach USD 92 billion by 2022, following a multifold increase in worth over the last eleven years, with COVID-19 providing a much-needed boost. Molecular modeling shortens drug development, lowering the cost of bringing a new medicine to market. Thus, the use of molecular modeling in drug discovery and development contributes to the molecular modeling market trend.

Restraining Factor

Shortage of Trained and Skilled Experts

Molecular modeling relies on specialist computational chemistry, bioinformatics, and data processing abilities. The scarcity of professionals with the appropriate skills can stifle the growth and use of molecular modeling approaches. According to a survey performed in partnership with Nature by the International Society for Computational Biology (ISCB), there is an acknowledged scarcity of trained computational biologists and bioinformaticians. According to the poll, many academic and industrial posts in computational biology and associated subjects are empty due to a shortage of suitable people. Research published in the "Journal of Chemical Education" emphasized the importance of multidisciplinary training programs to bridge the gap between experimental and computational scientists.

There is a growing demand for professionals who can effectively incorporate computational methodologies into the research and development process in the pharmaceutical and biotechnology industries, where molecular modeling is widely used in drug discovery. However, industry assessments show that finding professionals with the necessary skill set is difficult. The pharmaceutical and biotechnology industries will be short of competent people by 2022. There are almost 800,000 employees in the biopharma sector alone, but more than 60,000 job openings suggest an 8% labor deficit. The National Skill Development Corporation (NDSC) in India reported a significant skill shortage in the pharmaceutical business till 2022. According to Randstad Sourceright's 2022 Life Sciences and Pharma Talent Trends research, talent scarcity is a major pain problem for 33% of the sector's C-suite and human capital leaders. 

Market Opportunity

Advancements in Computational Technologies

Continuous advances in computational technology, such as high-performance computing (HPC) and cloud computing, enable quicker and more accurate molecular simulations. The use of cutting-edge technologies enables researchers to run larger and more complicated simulations, resulting in improved prediction skills in drug development, materials science, and other domains. Furthermore, quantum computing holds great promise for molecular modeling by exploiting quantum bits (qubits) to conduct computations at previously unheard-of rates, potentially tackling complicated quantum mechanical interactions in molecules. Quantum computing has the potential to transform molecular modeling by enabling simulations that were previously computationally impossible. This may result in more precise predictions of molecular interactions and architectures.

Exascale computing, which can do billions of calculations per second, is on the horizon. By handling enormous datasets and intricate simulations, this level of computer capacity has the potential to change molecular modeling. Several countries and organizations are funding exascale computing programs. For example, the Exascale Computing Project of the United States Department of Energy aims to promote scientific research in various disciplines, including molecular modeling. Exascale computing can push molecular modeling to new heights by enabling researchers to conduct more realistic and thorough simulations. This has the potential to lead to breakthroughs in understanding molecular interactions and the development of new materials.

Regional Insights

North America is the most significant global molecular modeling market shareholder and is estimated to grow at a CAGR of 16.8% over the forecast period. The North American molecular modeling market will lead this industry, owing to significant research institutes and academic organizations supporting open access for research scientists, which adds to the market growth in this region. The region's expansion can be due to increased product usage. Several major firms have forged strategic alliances. As a result, they have increased their expenditure on research and development. The result has been fantastic, allowing them to develop a new generation of more potent drugs. These drugs are produced in line with stringent national and international regulations.

Furthermore, the increasing need for novel treatments due to the prevalence of cardiovascular disorders is another factor boosting the expansion of the North American molecular modeling industry. According to the Centers for Disease Control and Prevention (CDC) 2022, approximately 20.1 million adults in the United States suffered from coronary heart disease in 2020. According to the American Cancer Society 2021 statistics, 1.9 million new cancer cases are expected to be diagnosed in the United States in 2021. Furthermore, according to data from the Centers for Disease Control and Prevention (CDC) 2021, around 1,752,735 new cancer cases were reported in the United States in 2019.

Europe Molecular Modeling Market Trends

Europe is anticipated to exhibit a CAGR of 17.3% over the forecast period. According to the molecular modeling market insights, Europe's molecular modeling market has the second-largest market share. This is due to increased research funding and clinical trials involving theoretical methodologies and computational techniques to model or imitate molecular behavior. Horizon Europe, the European Union's (EU) research and innovation program, is the largest ever, with a budget of Euro 95.5 billion spread over seven years. The program will last until 2027. Furthermore, in 2024, the European Commission has proposed a budget of Euro 13.6 billion for research and innovation. This includes Euro 12.8 billion for Horizon Europe, a Euro 400 million increase over 2023. However, the European Parliament does not consider this a significant inflationary increase. Furthermore, the German Molecular Modeling market held the biggest market share, while the UK was the European Region's fastest-growing market.

Asia Pacific Molecular Modeling Market Trends

The Asia-Pacific molecular modeling market is expected to develop at the quickest CAGR during the projected period. This is attributable to reasons such as rising disposable income, an increase in research institutes, a rise in contract research businesses, and an improvement in healthcare facilities. For example, Euromonitor predicts that disposable income in Asia-Pacific will more than double between 2021 and 2040. This is faster than any other region, yet it will still be among the world's lowest. Furthermore, Asia is poised for a fast healthcare transition due to shifting demographics, increased consumer demands, technological advancements, and limited legacy health infrastructure. These elements, taken together, may enable governments, payers, providers, and consumers to reinvent healthcare delivery and management. In response to these trends, consumer-centric digital health ecosystems are growing at an unprecedented rate and scale across Asia. As a result, the molecular modeling market is expanding.

Product Insights

Software accounts for the largest share of the market. The computational tools and programs used to simulate and analyze molecule structures, interactions, and behaviors are known as molecular modeling software. Pharmaceuticals, biotechnology, materials science, and academics are among the industries served by these software solutions. The software segment dominated the market, which grew due to the increasing number of software tools produced for molecular modeling and visualization. Furthermore, a growing number of businesses creating molecular modeling software are likely to add to the segment's molecular modeling market growth.

Specialists supply expert advice, consulting, and support with computational chemistry and molecular modeling knowledge. Molecular simulation studies, structure-based drug design consultation, and bespoke modeling solutions are examples of these services. The complexity of modeling activities influences demand for molecular modeling services, and the market for these services is likely to rise as companies increasingly understand the benefits of computational approaches in research and development.

Application Insights

Drug Development generates the most revenue. Molecular modeling is critical in the later stages of drug development when prospective therapeutic candidates found during the drug discovery phase are optimized and refined. The emphasis is on increasing drug candidates' efficacy, safety, and pharmacokinetic qualities. The drug development segment led the market; rising disease prevalence and resistance to existing treatment medications drive the need to find novel pharmacological targets. The average cost of generating new therapeutic compounds and the time required to conduct research technologies are prohibitively expensive. As a result, numerous pharmaceutical companies are using molecular modeling approaches to discover new drugs. This element impacts the growth of this market sector in the molecular modeling industry. Using molecular modeling in drug development is crucial for lowering the cost of bringing new medications to market. It helps to identify lead compounds with a higher possibility of success in clinical trials.

In the early stages of drug discovery, molecular modeling is widely used to identify and prioritize promising therapeutic candidates. Exploration of chemical libraries, virtual screening, and prediction of molecule binding affinities to biological targets are all part of this process. Molecular modeling can be used in drug discovery to evaluate thousands or millions of molecules virtually, picking those with the best potential of success for additional experimental confirmation. Molecular modeling aids early phases of drug development by limiting the pool of prospective drug candidates boosting the efficiency of experimental efforts.

End-Users Insights

Pharmaceutical and biotechnology companies influenced the growth of the market. This group includes established pharmaceutical corporations and rising biotechnology enterprises involved in medication discovery, development, and optimization. These firms use molecular modeling to accelerate the identification of prospective drug candidates, optimize lead molecules, and evaluate many aspects of therapeutic characteristics. The pharmaceutical and biotechnology companies segment dominated the market due to rising RandD activities in drug discovery and development and the increasing use of molecular modeling by pharmaceutical and biotechnology companies, which is expected to propel this segment's market growth. 

This segment includes universities, research institutions, and academic centers that do fundamental research in various scientific subjects. In academic settings, molecular modeling is used to investigate molecular interactions, investigate chemical events, and advance our understanding of biological processes. Molecular modeling software is widely used in academic research, and academic papers help to progress the discipline by highlighting fresh applications and approaches.

List of key players in Molecular Modeling Market

1. Simulations Plus Inc (US)
2. Cambridge Crystallographic Data Centre (England)
3. Optibrium (UK)
4. Cresset (UK)
5. BioSolvelT GmbH (Germany)
6. OpenEye Scientific Software (US)
7. Chemical Computing Group (Canada)
8. Acellera Ltd (London)
9. Dassault Systèmes (France)
10. Schrödinger LLC (US).

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Recent Developments

• June 2023- Simulations Plus acquired Immunetrics to expand its immunology and oncology drug development capabilities.
• October 2023- The Optibrium StarDrop drug discovery platform now has a cloud-based version.