Molecular Modeling Market Report 2025

This report covers market characteristics, size and growth, segmentation, regional and country breakdowns, competitive landscape, market shares, trends and strategies for this market. It traces the market’s historic and forecast market growth by geography.

The molecular modeling market size has grown rapidly in recent years. It will grow from $8.25 billion in 2024 to $9.51 billion in 2025 at a compound annual growth rate (CAGR) of 15.2%. The growth in the historic period can be attributed to computational chemistry and molecular dynamics, early environmental and sustainability applications, enhanced visualization tools, increased use in enzyme and protein engineering, development of biomolecular modeling techniques.

The molecular modeling market size is expected to see rapid growth in the next few years. It will grow to $17.12 billion in 2029 at a compound annual growth rate (CAGR) of 15.8%. The growth in the forecast period can be attributed to integration of ai and machine learning algorithms, rise in drug discovery and development needs, expanding applications in material science, precision medicine and personalized treatment approaches, increasing utilization in virtual screening. Major trends in the forecast period include advancements in computational power, ai and machine learning integration, growth in drug discovery and development, expansion in material science applications, focus on predictive medicine.

The molecular modeling market is poised for growth, driven by the increasing momentum in drug development. Drug development encompasses the intricate process of discovering, designing, testing, and bringing new pharmaceutical compounds to market. Molecular modeling plays a pivotal role in this journey, aiding in understanding molecular interactions, assessing protein-ligand complex stability, ensuring functional reliability, and evaluating drug efficacy. A noteworthy surge in drug development is evident, with Accessibility Standards Canada reporting around 9,000 novel medications undergoing clinical trials in 2022, reflecting a substantial increase from the previous year's approximate count of 8,500 drugs. This surge in drug development activities is a key catalyst for the growth of the molecular modeling market.

The driving force for the molecular modeling market is the rise of personalized medicine. Personalized medicine tailors healthcare decisions and treatments based on an individual's unique genetic, molecular, and clinical characteristics. Molecular modeling is integral to this approach, facilitating the prediction of individual patient responses to treatments, the design of personalized drug therapies, and the optimization of treatment regimens based on molecular profiles. In 2022, the Food and Drug Administration’s Center for Drug Evaluation and Research (CDER) approved 37 new molecular entities (NMEs), and approximately 34% of therapeutic NMEs, accounting for 12 of them, were classified as personalized medicines by the Personalized Medicine Coalition (PMC). The ascendancy of personalized medicine is a significant driver propelling the molecular modeling market forward.

The molecular modeling market faces a constraint due to the scarcity of experienced healthcare personnel. Adequate knowledge and expertise among healthcare professionals are essential for the effective interpretation and application of molecular modeling data in medical research and drug development. A significant shortage of essential healthcare workers has been reported, with projections indicating a worsening deficit of over 3.2 million workers within the next five years, as per a report by Mercer in September 2021. This shortage of experienced healthcare personnel poses a hindrance to the widespread adoption and utilization of molecular modeling techniques in the healthcare and pharmaceutical industries, thereby limiting the growth of the molecular modeling market.

Major companies in the molecular modeling market are at the forefront of innovation, introducing new technologies such as molecular modeling platforms. These platforms are comprehensive software suites offering tools for visualizing, simulating, and analyzing molecules. For instance, Cresset Group unveiled Flare V7 in August 2023, representing a cutting-edge drug design platform that seamlessly integrates ligand and structure-based approaches to enhance small-molecule discovery. It incorporates ensemble docking, Quantum Mechanics (QM) and Quantitative Structure-Activity Relationship (QSAR) methodologies, and various tools, marking a significant advancement in molecular modeling.

Major companies operating in the molecular modeling market report are Thermo Fisher Scientific Inc., BioNTech SE, Dassault Systemes SE, Bruker Corporation, Qiagen N.V., Physiomics PLC, SilcsBio LLC, Compugen Ltd., Certara Inc., Schrödinger Inc., Jubilant Biosys Ltd., Simulations Plus Inc., Genedata AG, Labvantage-Biomax GmbH, Acellera Ltd., Advanced Chemistry Development Inc., Molsoft L.L.C., Nimbus Therapeutics Inc., Crown Bioscience Inc., OTAVA Ltd., Chemical Computing Group, Molport SIA, Optibrium Ltd., BioSolveIT GmbH, Cyclica Inc., Cresset Group, Cyrus Biotechnology Inc., 3D Molecular Designs LLC, Inhibrx Inc., Leadscope Inc.

North America was the largest region in the molecular modeling market in 2024. Asia-Pacific is expected to be the fastest-growing region in the forecast period. The regions covered in the molecular modeling market report are Asia-Pacific, Western Europe, Eastern Europe, North America, South America, Middle East, Africa. The countries covered in the molecular modeling market report are Australia, Brazil, China, France, Germany, India, Indonesia, Japan, Russia, South Korea, UK, USA, Canada, Italy, Spain.

The molecular modeling market consists of revenues earned by entities by providing services such as molecular modeling consultancy services, computational chemistry services, receptor-based and ligand-based virtual screening, and in silico screening and molecular modeling services. The market value includes the value of related goods sold by the service provider or included within the service offering. The molecular modeling market also includes sales of protein modeling and drug discovery tools, cheminformatics and computational chemistry databases, and visualization and molecular graphics tools. Values in this market are ‘factory gate’ values, that is the value of goods sold by the manufacturers or creators of the goods, whether to other entities (including downstream manufacturers, wholesalers, distributors and retailers) or directly to end customers. The value of goods in this market includes related services sold by the creators of the goods.

Molecular modeling involves the generation, representation, and/or manipulation of three-dimensional structures of chemical and biological molecules, along with determining physicochemical attributes. This process aids in understanding the Structural Activity Relationship (SAR) of biological molecules. Molecular modeling relies on computer programs and mathematical algorithms to predict and visualize the three-dimensional structure and properties of molecules.

The primary products of molecular modeling include software and services. Software encompasses a set of instructions, data, and programs that enable a computer or computing device to perform specific tasks, solve problems, or carry out operations. Molecular modeling employs approaches such as the molecular mechanics approach and quantum chemistry approach, particularly in applications such as drug development and drug discovery. End users of molecular modeling include pharmaceutical and biotechnology companies, research centers, academic institutions, and others.

The molecular modeling market research report is one of a series of new reports that provides molecular modeling market statistics, including molecular modeling industry global market size, regional shares, competitors with a molecular modeling market share, detailed molecular modeling market segments, market trends and opportunities, and any further data you may need to thrive in the molecular modeling industry. This molecular modeling market research report delivers a complete perspective of everything you need, with an in-depth analysis of the current and future scenario of the industry.

The market value is defined as the revenues that enterprises gain from the sale of goods and/or services within the specified market and geography through sales, grants, or donations in terms of the currency (in USD, unless otherwise specified).

The revenues for a specified geography are consumption values that are revenues generated by organizations in the specified geography within the market, irrespective of where they are produced. It does not include revenues from resales along the supply chain, either further along the supply chain or as part of other products.

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