Molecular Modelling Market Size, Share, and Industry Analysis, By Offering (Software and Services), By Approach (Quantum Mechanics, Molecular Mechanics, and Others), By Application (Drug Discovery, Drug Development, and Others), By End-user (Pharmaceutical & Biotechnology Companies, CDMOs and CROs, Academic & Research Institutions, and Others), and Regional Forecast till 2032

The global molecular modelling market is witnessing significant growth due to the increasing incidence of chronic diseases, which is bolstering the need for drug discovery and drug development involving molecular modelling. Moreover, the rising shift toward personalized medicine and technological advancements is also anticipated to boost market growth.

• For instance, according to the Journal of Informatics in Medicine Unlocked in 2022, molecular modeling techniques have witnessed a noteworthy growth in computational capabilities to accelerate drug discovery over the last decade. Such a scenario is increasing the utilization of molecular modelling, driving market growth.

Molecular Modelling Market Driver

Increasing Incidence of Chronic Diseases to Boost Market Growth

Over the past years, there has been a significant rise in the incidence of chronic diseases, including cancer, cardiovascular diseases, and neurological disorders. The complexity and the urgent need for effective treatment of such diseases highlight the importance of molecular modeling in identifying novel drug candidates and understanding disease mechanisms, which is anticipated to fuel the market growth during the forecast period.

• For instance, according to data published by the World Health Organization in February 2024, there were an estimated 20 million new cancer cases globally, which is projected to boost the demand for molecular modelling due to a broader need for the development of advanced therapeutic strategies tailored to individual patient conditions. This is expected to boost the market growth.

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In 2023, biopharma companies spent 247 billion annually on clinical R&D and this number is expected to rise to 285 billion by 2028.

Molecular Modelling Market Restraint

Risks Associated With BHRT May Hamper Market Growth

Despite the several benefits offered by molecular modelling, there are significant challenges related to the accuracy and reproducibility of drug discovery and development results. Moreover, the large system sizes and long timescales may pose a significant challenge in such a process that can deter researchers from fully implementing molecular modelling as a standard practice. Such a scenario may limit the market expansion.

• For instance, as per an article published by NCBI in April 2019, large system sizes and long timescales were the two challenges frequently encountered in molecular dynamics simulations, limiting the applicability of these simulations and the market expansion.

Molecular Modelling Market Opportunity

Technological Advancements in Molecular Modelling May Spur Market Expansion

In recent years, there have been ongoing improvements in computational power and software algorithms to enhance the accuracy and efficiency of molecular modeling in healthcare. Integrating artificial intelligence (AI) and machine learning (ML) into molecular modeling platforms accelerates simulations and enables researchers to conduct more complex studies promptly. These advancements are expected to facilitate faster drug development and support precision medicine approaches that cater to specific genetic profiles. Such a scenario is projected to spur the market expansion in the near future.

• For instance, as of November 2024, the Dassault Systèmes BIOVIA platform enhances small molecule drug development by integrating artificial intelligence (AI), machine learning (ML), and molecular modeling to modernize the drug discovery process. This is expected to allow researchers to optimize lead compounds, make data-driven decisions, and accelerate the overall development period, contributing to market growth.

Segmentation

Key Insights

The report covers the following key insights:

• Overview: Technological Advancements in Molecular Modelling
• Key Industry Developments (Mergers, Acquisitions, and Partnerships)
• New Product Launches, By Key Players
• Impact of COVID-19 on the Market

Analysis by Offering

Based on offering, the market is divided into software and services.

The software segment is expected to hold a prominent market share. The segment growth can be attributed to the increasing focus of drug design labs on conducting various studies involving molecular modelling software. Moreover, significant advancements in molecular modelling software are also anticipated to boost its demand, driving segment growth.

• For instance, in February 2020, the Molecular Modeling and Drug Design lab's preclinical optimization study on 48 antiviral inhibitors was published in the Journal of Medicinal Chemistry, highlighting the demand for molecular modelling software in various studies. Such a scenario is anticipated to fuel the segment growth.

Analysis by Approach

On the basis of approach, the market is subdivided into quantum mechanics, molecular mechanics, and others.

The molecular mechanics segment is expected to hold a major market share. The segment growth can be attributed to the primary use of molecular mechanics in various medical applications, such as drug-macromolecule interactions. Moreover, this approach is suitable for simulating biomolecules such as proteins and nucleic acids, where large numbers of atoms are involved, making it an ideal choice for studying structural properties and dynamics over a longer period.

• For instance, according to an article published by the NCBI in December 2021, recent advancements in computer-aided rational drug discovery have enabled a thorough analysis of drug-macromolecule interactions, primarily using molecular mechanics (MM) techniques. This significance of molecular mechanics is projected to boost the segment growth over the forthcoming years.

Analysis by Application

Based on application, the market is fragmented into drug discovery, drug development, and others.

The drug development segment is expected to hold a significant share of the global market during the forecast period. The segment growth can be attributed to the rising investments by biopharmaceutical companies in R&D to launch new medicines in the competitive market, which may increase the use of molecular modelling in drug development.

• For instance, according to data published by SignalFire in December 2023, biopharma companies currently invest around 247.0 billion annually on clinical R&D. This is anticipated to spur the demand for molecular modelling platforms and services, propelling the segment growth.

Analysis by End-user

By end-user, the market is categorized into pharmaceutical & biotechnology companies, CDMOs and CROs, academic & research institutions, and others.

The CDMO & CROs segment is projected to hold a substantial market share during the projection period. The growth is mainly attributed to a surge in the establishment of CDMOs and CROs. Molecular modeling assists CDMOs and CROs in designing and optimizing drug candidates, increasing their demand in these settings. Such a scenario is expected to fuel the segment growth.

• For instance, in 2021, Wheeler Bio, a contract development and manufacturing organization (CDMO), was established to provide services to biopharmaceutical companies from discovery to development of their therapeutic products. Such an increase in CDMOs is projected to contribute to molecular modelling utilization, driving segmental growth.

Regional Analysis

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Based on region, the market has been studied across North America, Europe, Asia Pacific, Latin America, and the Middle East & Africa.

North America accounted for the largest global molecular modelling market share in 2023. The regional growth is attributed to the increasing R&D activities for drug development and regulatory support for such activities in key countries, including the U.S. and Canada. This may spur the demand for molecular modelling software in the region.

• For instance, in October 2021, the U.S. FDA awarded 11 new clinical trial research grants, equaling more than USD 25.0 million of funding for the next four years. Such regulatory support and high investments pave the way for molecular modelling software and service providers, supporting regional market growth.

Europe is the second-largest market based on the demand for molecular modeling software and services. The growth is attributed to the well-established healthcare infrastructure and prominent players in the region, which is expected to surge the use of molecular modelling in drug discovery and development.

The Asia Pacific market is expected to grow at the highest CAGR during the forecast period. The regional growth can be attributed to the rising burden of chronic diseases such as cancer, boosting the demand for drug discovery that involves molecular modelling technology.

• For instance, according to data published by the Indian Journal of Medical Research in March 2023, the incidence of cancer cases in India is projected to increase from 1.46 million in 2022 to 1.57 million in 2025. This is driving the demand for developing cancer drugs, which may require molecular modelling to understand the disease profile. Such a scenario may fuel the regional market growth.

Key Players Covered

The global molecular modelling market is fragmented, with many companies offering software and services.

The report includes the profiles of the following key players:

• Schrödinger, Inc. (U.S.)
• Optibrium (U.K.)
• BioSolveIT GmbH (Germany)
• Simulations Plus (U.S.)
• Dassault Systèmes (France)
• NUVISAN GmbH (Germany)
• Rasa Life Science Informatics (Germany)
• Thermo Fisher Scientific, Inc. (U.S.)
• Taros Chemicals GmbH & Co. KG. (Germany)

Key Industry Developments

• In October 2024, Terra Quantum AG, in collaboration with Professor Dr. Christoph Bannwarth of RWTH Aachen University, announced a breakthrough in molecular modeling to streamline drug discovery and materials science applications.
• In June 2023, Simulations Plus acquired Immunetrics, Inc., a modeling and simulation company focused on accelerating drug development in various areas, including immunology, oncology, and autoimmune diseases.