Molecular modeling, as the name itself suggests, is concerned with molecules, their calculations, and predictions with respect to the research field. Molecular modeling can also be stated as an analysis of the ways to mimic the behavior of molecules and molecular systems. Currently, molecular modeling is invariably associated with computer modeling, where computational biology techniques are involved. These molecular modeling techniques are widely used in the chemical and pharmaceutical industry. Molecular modeling plays a crucial role in drug discovery.

Molecular modeling has developed as a valuable and essential tool in various healthcare applications such as drug designing, drug development, and drug discovery processes. Molecular modeling describes the generation, manipulation, or representation of three-dimensional structures of molecules and associated physicochemical properties. The growth of the global molecular modeling market is attributed to the increasing investments in research and development by pharmaceutical and biotechnology companies, technological advancements in drug design, and increasing prevalence of various chronic diseases which increases the demand for drug development. However, the high cost of research and development is restraining the growth of the market.

Molecular modeling is a powerful technique in drug designing. The development of new drugs with possible therapeutic applications is one of the most difficult processes in the pharmaceutical industry. In drug designing and discovery, both computational and experimental techniques play important roles and represent complementary approaches. However, molecular modeling is safe and easy to use the tool, which helps in investigating, interpreting, explaining, and identifying molecular properties using three-dimensional structures. During drug designing, molecular modeling tries to predict the structure of the intermolecular complex formed between two or more constituent molecules.

Market Segmentation

The global molecular modeling market is segmented based on the basis of product, application, end-user, and region.

Based on pthe roduct, the market is further segmented into software and services.
Based on application, the market is segmented into drug development, drug discovery, and others.
Based on end-user, the market is segmented into pharmaceutical and biotechnological companies, research centres and academic institutions, and others.

The global molecular modelling market was valued at USD 377 million in 2017 and is expected to register a CAGR of 15.46% from 2018 to 2023.

Key Players

Simulations Plus, Inc., Chemical Computing Group, Certara, L.P, OpenEye Scientific Software, Dassault Systèmes, Cambridge Crystallographic Data Centre, Cresset, Acellera Ltd., Schrödinger, LLC, Optibrium, BioSolve-IT, and others

Study objectives

To provide a detailed analysis of the market structure along with a forecast of various segments and sub-segments of the global molecular modelling market.


  • To provide insights into factors influencing and affecting the market growth.
    • To provide historical and forecast revenue of market segments and sub-segments with respect to countries.
    • To provide strategic profiling of key players in the market and comprehensively analyzing their market share, core competencies, and drawing a competitive landscape for the market.
    • To provide economic factors that influence the global molecular modelling market.
    • To provide a detailed analysis of the value chain and supply chain of the global molecular modelling market.

    Key Findings
  • The global molecular modelling market is expected to reach USD 893.1 million by 2023 at a CAGR of 15.46% from 2018 to 2023.
    • Based on product, software accounted for the largest market share of 63.1% in the year 2017 and was valued at USD 237.79 million in the same year.
    • Based on application, drug discovery accounted for the largest market share of 58.0% in 2017.
    • The Americas holds the largest share of the global molecular modelling market which is expected to reach USD 470.6 million by 2023.
    • Asia-Pacific is the fastest growing market, which is expected to register a CAGR of 14.65% from 2018 to 2023.

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