Molecular Modeling Market Research Report-Forecast till 2027

Molecular Modeling Market Research Report: by Product (Software and Services), by Application (Drug Development, Drug Discovery), by End User (Pharmaceutical & Biotechnology Companies, Research & Academic Centers),Region (Americas, Europe, Asia-Pacific, and the Middle East & Africa) - Forecast Till 2027

ID: MRFR/HC/9146-HCR | July 2021 | Region: Global | 131 pages

Molecular Modeling Market Forecast
The molecular modeling market is expected to cross USD 1,617.80 million by 2027 at a CAGR of 15.93%.  
Market Overview:
Molecular modelingis a technique utilized for drug designing. It helps in describing the generation or manipulationand physicochemical properties of three-dimensional structures of molecules. Ithelps in studying the structures and behavior of molecules. The technique is also deployed formaterial science and computational biology. several computerized techniques are adopted to analyze the biological and molecular properties.
The growth of the molecular modeling market is driven by factors such as the rise in drug development, technological advancements in drug design, and increasing investments in R&D by pharmaceutical and biotechnology companies. In addition, the growing prevalence of chronic diseases creates a lucrative opportunity for the market. However, the high cost of molecular modeling software andthe lack of skilled healthcare professionals arelikely to restrain the molecular modeling market growth.
COVID-19 Analysis:
The COVID-19 pandemic has significantly impacted the molecular modeling market. All phases of the drug development process resulting in the molecular modeling procedures have been severely disrupted. It also forced many drug developing companies and Clinical Research Organizations (CROs) to put at least some and, in many cases, all of their clinical studies on hold. Despite this, sponsors are still finding ways to progress their programs by taking proactive steps to ensure their paused studies are ready to move forward when conditions improve.
Researchers have performed some molecular analyses during the pandemic to find potential therapeutics out of both the natural and synthetic available medicines. Computer simulations and related data have shown a significant role in drug discovery and development before. Antiviral drugs, phytochemicals, anti-inflammatory agents, etc., were essential groups of compounds tested against COVID-19, using molecular modeling, molecular dynamics, and docking tools. The results indicate promising effects of such compounds to be used in further experimental and clinical trials. Therefore, despite the COVID-19 pandemic, the molecular modeling market growth has been positively influenced.
Market Dynamics:
  • Drivers
    • Increasing prevalence of several chronic diseases leading to drug development
The increasing prevalence of chronic diseases is expected to propel the growth of better and advanced therapeutics. In such conditions, the market for molecular modeling is expected to grow during the forecast period. According to a data published by WHO in 2021, cancer is the second-leading cause of death globally.It is responsible for 10 million deaths per year. Furthermore, cancer-causing infections, such as hepatitis and human papillomavirus (HPV), are responsible for approximately 30% of cancer cases in low- and lower-middle-income countries. The increasing prevalence of chronic diseases and the added advantage of drug development in providing less expensive drugs are paving the growth of the molecular modeling market.
  • Technological advancements in drug design
Molecular modeling is a powerful technique used for drug designing. The development of new drugs with therapeutic applications is a crucial process in the pharmaceutical industry. In drug designing and discovery, experimental andcomputational techniques represent complementary approaches.
However, molecular modeling is a safe and easy-to-use tool, which helps in investigating, interpreting, explaining, and identifying molecular properties using three-dimensional structures. For instance, 3D modeling software is a powerful tool that helps many professionals create complex 3D graphics and visualize their work. During drug designing, molecular modeling tries to predict the structure of the intermolecular complex formed between two or more constituent molecules. Molecular modeling techniques are used in various fields of computational chemistry, computational biology, and material science for studying molecular systems ranging from large biological molecules and small chemical systems.
  • Opportunities
    • Introduction of molecular modeling software and services in developing economies
One of the emerging opportunities for the global molecular modeling market is the increasing demand for molecular modeling due to its effectiveness and advantages in pharmaceutical and biotechnological companies in developing countries that include Asia-Pacific and many Middle Eastern and African countries. In developing countries of these regions, many peoplehave Chagas, dengue, leprosy, and rabies. It is expected that molecular modeling applications would help in controlling these diseases by expanding the outreach of treatments, helping patients comply with medical regimens, and raising awareness of epidemics.
  • Restraints
    • High cost of molecular modeling software
The price of most of the molecular modeling software may require expertise to make careful calculations on its potential return on investment. The open-source software may not fulfill the special requirements from pharmaceutical and biotechnology companies in the drug development process. It urges the need to buy specially customized software, which may cost higher and may increase the price of the final drug. There are many companies, small-scale organizations, and firms that have a small capital investment and less liquid cash to enhance their process by using molecular modeling. Due to the high cost of most of the software, many firms and organizations do not involve software in their daily working process. The high price of molecular modeling software and services is thus considered a barrier to the growth of molecular modeling market.
Global Molecular Modeling Market Share, by Product, 2020 (%)
Molecular Modeling Market Share, by Product
Source: MRFR Analysis
Value Chain Analysis
The rising discovery and development of new drugs raise the use of molecular modeling for the appropriate study of the drug molecule. So,with the rising use of molecule modeling, a large number of players are showing keen interest in launching a new product. The value chain analysis of the molecular modeling market comprises four major components starting with the software development process and designing, followed by outputs, marketing, and distribution, and ends with post selling services.
The software development process involves an outsourcing system. Outsourcing eliminates all the activities related to the software development processes and only brings out the final software, which is ready for use. Outputs consist of application software and system software platforms. Application software is mostly used for general & specific work. The marketing and distribution for these industries do not vary much according to the overall software industry. The only change is the endusers. The molecular modeling market focuses only on the healthcare industry. Post-selling services are a mustin the market since molecular modeling is developed in accordance with a special purpose. These services include training and certification, maintenance, and support.
Segment Overview:
By Product
  • Software:
The molecular modeling software supports many functions related to molecular design, such as molecular modeling, calculations of chemical structures, protein simulations, and other operations related to drug design and bioinformatics. Moreover, molecular modeling software can be used in many fields of scientific activity, such as computational chemistry and material sciences.
The market growth of this segment is attributed to the growing number of software tools developed for molecular modeling and visualization. Additionally, a growing number of companies engaged in developing molecular modeling software are expected to contribute to the molecular modeling market growth of the segment.
  • Services:
Molecular modeling services include protein structure prediction and analysis, homology modeling, molecular docking, molecular dynamics simulations, and quantitative structure-activity relationship (QSAR) analysis. Currently, a smallnumber of companies are involved in molecular modeling services, which provides a huge opportunity for new companies to enter molecular modeling market.
By Application
  • Drug Development
The increasing prevalence of various diseases and growing resistance against existing treatment drugs are increasing the demand for identifying new drug targets. The average cost of developing new drug molecules and the time taken to carry out research technologies are considerably high.Owing to this, many pharmaceutical companies are adopting molecular modeling techniques for drug development. This factor influences the growth of this segment in the global molecular modeling market.
  • Drug Discovery
Molecular modeling techniques are used to accelerate drug discovery processes for obtaining new drug molecules. The growing adoption of molecular modeling in different stages of drug discovery by multi-national drug companies and Contract Research Organizations (CROs) propels the growth of this segment in the market. Moreover, the increasing success rate of drug molecules generated through molecular modeling is expected to contribute to the growth of this segment in the global molecular modeling market.
  • Others
The molecular modeling market growth of this segment is due to the growing applications of molecular modeling in computational biology, drug designs, and geosciences.
By End User
  • Pharmaceutical & Biotechnology Companies
The pharmaceutical and biotechnology segment is anticipated to hold a major molecular modeling market share in 2021. The rising R&D activities in drug discovery and development are the increasing application of molecular modeling by pharmaceutical and biotechnology companies, which is expected to propel the market growth of this segment.
  • Research and Academic Centers
The research and academic institutes are anticipated to hold a significant share in the global molecular modeling market owing to increasing research programs carried out with the use of molecular modeling techniques. Moreover, the increasing occurrence of chronic disorders fuels the need for carrying out research activities for the development of new drug molecules, which further increases the demand for molecular modeling. The increasing use of molecular modeling software in academic institutions and the emergence of professional courses in molecular simulations are likely to contribute to the growth of molecular modeling market segment.
  • Others
The others segment includes contract research organizationand pharmacovigilance labs. The growth of the molecular modeling market segment is attributed to the growing use of molecular modeling in various fields such as chemical engineering.
Global Molecular Modeling Market Share, by Region, 2020 (%)
Molecular Modeling Market Share, by Region
Source: MRFR Analysis
Regional Analysis
  • Americas
The Americasis expected to hold the largest market share during the forecast period. The regiondominated the global market by accounting for the largest share of around 40% in 2020. This large market share is due to the increasing adoption of products. The Americas is further divided into North America and South America.
The presence of prominent research institutes and academic organizations promoting open access for research scientists contributes to the growth of the market in this region. For example, The Molecular Sciences Software Institute, Virginia Polytechnic Institute, and State University, the US, on May 26, 2020, launched an open-source website (link is external) that will allow worldwide biomolecular scientists to share computer-aided drug-testing simulations targeting the protein.
  • Asia-Pacific
Asia-Pacific is anticipated to register the highest growth rate during the forecast period from 2021 to 2027. This is owing to the factors such as the increasing disposable income, a growing number of research institutes, an increasing number of contract research organizations, and improving healthcare infrastructure.
An increase in the number of clinical trials related to the study of protein structures, computational biology, and biopharmaceuticals is anticipated to increase the market size of the regional market. The availability of a skilled workforce and low production cost in the region portrays an opportunity for global players to enter untapped markets.
  • Europe
Europe accounted for USD 173.29 million in 2020 and is expected to exhibit a CAGR of 15.70% during the forecast period. The market growth is attributed to the rise in the number of research funding and an increasing number of clinical trials related to theoretical methods and computational techniques used to model or mimic the behavior of molecules.
The techniques used in the fields of drug design, computational biology and chemistry, and materials science for studying molecular systems ranging from small chemical systems to large biological molecules and material assemblies are increasing in the region.
  • Middle East &Africa
The Middle East &Africa is further segmented into the Middle East and Africa. The molecular modeling market is expected to grow slowly dueto the gradual rise in the monetary status and increasing online retailing for purchasing medicine, which influencesthe discovery of new medicine. The large endemicity of certain infectious disease-causing strains and rising antimicrobial resistance has increased the study oncontaining transmission.
Furthermore, the process of finding new drug targets for diseases causing economic burden is anticipated to propel the molecular modeling market growth in the region during the forecast period.
Competitive Landscape
The global molecular modeling market is characterized by the presence of many global, regional, and local vendors catering to the demand for molecular modeling.The demand is created by research scientists in pharmaceutical and biotechnology companies operating in the industry. The growing availability of research grants for academic institutes is propelling market growth. The availability of innovative products is increasing the lucrativeness of the global molecular modeling market.
The global molecular modeling market is highly fragmented with rising competition, product launches, collaborative partnerships, and other strategic decisions that are undertaken to achieve operational efficiency. The vendors compete based on cost, quality, timely availability, and reliability of products offered. It is decisive for the players operating in the molecular modeling market to provide cost-efficient products to survive and succeed in an increasingly competitive and growing market environment.
The business models in the global molecular modeling market include importing products and marketing at reasonable costs. The distribution and marketing collaborations are also observed for a direct presence in the global molecular modeling market. The market for molecular modeling is expanding with rising investment by key players.
List of Key Companies Covered in this Report:
  • Simulations Plus, Inc (US)
  • Cambridge Crystallographic Data Centre (England)
  • Optibrium (UK)
  • Cresset (UK)
  • BioSolveIT GmbH (Germany)
  • OpenEye Scientific Software (US)
  • Chemical Computing Group (Canada)
  • Acellera Ltd (London)
  • Dassault Systèmes (France)
  • Schrödinger, LLC (US)
  • Certara, L.P (US)
Recent Developments
  • In April 2021, Accelera Ltd (US) launched a new version of ACEMD, Acellera’s molecular dynamics simulation software. This new version brings support to the latest NVIDIA GPUs, including the Ampere architecture, as well as performance improvements
  • In February 2021, Simulation Plus (US) released Version 9.8.1 of GastroPlus. This version added several important new capabilities, including improvements to population simulations, dissolution, absorption, PBPK models, and drug-drug interactions
  • In January 2021, Cresset (UK) launched version V2.6 of Cresset workflow components for the KNIME and Pipeline Pilot environments for all desktop solutions. Spark components have been significantly enhanced with the inclusion of the new ‘docking’ feature in this version
  • In December 2020, Open Eye Scientific (US) announced the release of Open Eye Applications and Toolkits 2020. It is designed to reduce the run-time of large-scale conformer generation and consists of the enhanced fragment library with more than 500,000 fragments.
  • In November 2020, Cresset (UK) released a new version of Spark: V10.6. This latest release includes a new docking functionality to enable users to find novel results not previously mapped by an existing starter or reference molecule.
  • In May 2020, Accelera Ltd (US) received a one-year seed grant from the Chan Zuckerberg Initiative (CZI) to join the OpenMM development team. This grant aims to support the continued development of OpenMM to better serve its broad biomolecular modeling community and its extension to integrate machine learning to enable genomic-scale biomolecular modeling, simulation, and prediction.
Report Overview:
The report contains:
  • Global molecular modeling market size and estimation from historic years to forecast period (2018-2027).
  • The major molecular modeling market segments and their share, globally as well as regionally
  • The market drivers, restraints, and opportunities
  • Competitive Landscape of the global molecular modeling market
  • Key market players profiling along with SWOT analysis
Scope of the Report & Segmentation
Global Molecular Modeling Market, by Product
  • Software
  • Services
Global Molecular Modeling Market, by Application
  • Drug development
  • Drug discovery
    • Direct drug design
    • Indirect drug design
    • Molecular mimicry
  • Others
Global Molecular Modeling Market, by End User
  • Pharmaceutical and biotechnology companies
  • Research and academic centers
  • Others
Global Molecular Modeling Market, by Region
  • Americas
    • North America
      • US
      • Canada
    • Latin America
      • Brazil
      • Mexico
      • Rest of Latin America
  • Europe
    • Western Europe
      • Germany
      • France
      • UK
      • Italy
      • Spain
      • Rest of Europe
    • Eastern Europe
  • Asia-Pacific
    • China
    • Japan
    • India
    • Australia
    • South Korea
    • Rest of Asia-Pacific
  • Middle East & Africa
    • Middle East
    • Africa



Report Scope:
Report Attribute/Metric Details
  Market Size   2027: USD 1,617.80 Million
  CAGR   15.93% (2021-2027)
  Base Year   2020
  Forecast Period   2021-2027
  Historical Data   2018-2019
  Forecast Units   Value (USD Million)
  Report Coverage   Revenue Forecast, Competitive Landscape, Growth Factors, and Trends
  Segments Covered   Product,Application, and End Use
  Geographies Covered   Americas, Europe, Asia-Pacific, Middle East and Africa
  Key Vendors   Simulations Plus, Inc (US), Cambridge Crystallographic Data Centre (England), Optibrium (UK), Cresset (UK), BioSolveIT GmbH. (Germany), OpenEye Scientific Software (US), Chemical Computing Group (Canada), Acellera Ltd (London), Dassault Systèmes (France), and Schrödinger, LLC (US), Certara, L.P (US).
  Key Market Opportunities   Introduction of molecular modeling software and services in developing economies.
  Key Market Drivers   Increasing prevalence of various chronic diseases leading to drug development, technological advancements in drug design, increasing investment in research and development by pharmaceutical and biotechnology companies


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This table of content is tentative and subject to change as the research progresses.

Please Note:  Financial details of company cannot be provided if the information of the company is not available in public domain and or reliable source.