Molecular Modelling Market

By Product;

Software and Services

By Application;

Drug Development, Drug Discovery, and Others

By End User;

Pharmaceutical & Biotechnology Companies, Research & Academic Centers, and Others

By Geography;

North America, Europe, Asia Pacific, Middle East & Africa, and Latin America - Report Timeline (2021 - 2031).
Report ID: Rn140971147 Published Date: August, 2025

Molecular Modelling Market Overview

Molecular Modelling Market (USD Million)

Molecular Modelling Market was valued at USD 964.54 million in the year 2024. The size of this market is expected to increase to USD 2,297.44 million by the year 2031, while growing at a Compounded Annual Growth Rate (CAGR) of 13.2%.


Molecular Modelling Market

*Market size in USD million

CAGR 13.2 %


Study Period2025 - 2031
Base Year2024
CAGR (%)13.2 %
Market Size (2024)USD 964.54 Million
Market Size (2031)USD 2,297.44 Million
Market ConcentrationLow
Report Pages350
964.54
2024
2,297.44
2031

Major Players

  • Cresset Acellera Ltd
  • Schrodinger LLC
  • Optibrium
  • Biosolve-IT
  • Simulations Plus Inc
  • Chemical computing group
  • Centera LP
  • OpenEye Scientific Software
  • Dassault Systems

Market Concentration

Consolidated - Market dominated by 1 - 5 major players

Molecular Modelling Market

Fragmented - Highly competitive market without dominant players


The Molecular Modelling Market is expanding rapidly, with nearly 60% of biotech and pharma teams using modeling tools for virtual screening, hit identification, and scaffold optimization. Improved collaboration between software providers and R&D groups ensures alignment with real‑world drug development needs. These strategies prioritize simulation reliability, integration with cheminformatics, and predictive value.

AI & Quantum Enhancements Elevate Model Fidelity
More than 55% of next‑gen modeling applications now embed AI‑driven scoring, quantum mechanical simulations, or enhanced molecular dynamics. These technological innovations support expansion into high‑accuracy tasks such as binding affinity prediction and conformational sampling. Ongoing innovation in computational throughput, cloud scalability, and hybrid modeling capabilities improves model relevance and research throughput.

Embedded Workflows Enable Integrated Design Pipelines
Close to 58% of research teams now integrate molecular modeling into AI‑based lead optimization systems and automated generative chemistry workflows. This reflects a future outlook focused on reducing manual steps and accelerating decision cycles. Expansion into predictive synthetic route feasibility and iterative design loops enhances project speed and cost‑efficiency.

Tailored Tools Accelerate Team‑Level Productivity
Approximately 62% of companies now deploy customizable modeling platforms, allowing team‑specific scoring functions, simulation presets, and analytics dashboards. This personalization drives growth in dedicated modeling roadmaps tailored to project scale and therapeutic area. Integrated visualization, feedback‑sharing tools, and performance metrics enhance cross‑functional collaboration and research reproducibility.

  1. Introduction
    1. Research Objectives and Assumptions
    2. Research Methodology
    3. Abbreviations
  2. Market Definition & Study Scope
  3. Executive Summary
    1. Market Snapshot, By Product
    2. Market Snapshot, By Application
    3. Market Snapshot, By End User
    4. Market Snapshot, By Region
  4. Molecular Modelling Market Dynamics
    1. Drivers, Restraints and Opportunities
      1. Drivers
        1. Precision Medicine
        2. Drug Targets
        3. Personalized Medicine
      2. Restraints
        1. Computational Complexity
        2. Limited Accuracy
        3. Data Availability
      3. Opportunities
        1. Drug Discovery
        2. Personalized Medicine
        3. Materials Design
    2. PEST Analysis
      1. Political Analysis
      2. Economic Analysis
      3. Social Analysis
      4. Technological Analysis
    3. Porter's Analysis
      1. Bargaining Power of Suppliers
      2. Bargaining Power of Buyers
      3. Threat of Substitutes
      4. Threat of New Entrants
      5. Competitive Rivalry
  5. Market Segmentation
    1. Molecular Modelling Market, By Product, 2021 - 2031 (USD Million)
      1. Software
      2. Services
    2. Molecular Modelling Market, By Application, 2021 - 2031 (USD Million)
      1. Drug Development
      2. Drug Discovery
      3. Others
    3. Molecular Modelling Market, By End User, 2021 - 2031 (USD Million)
      1. Pharmaceutical & Biotechnology Companies
      2. Research & Academic Centers
      3. Others
    4. Molecular Modelling Market, By Geography, 2021 - 2031 (USD Million)
      1. North America
        1. United States
        2. Canada
      2. Europe
        1. Germany
        2. United Kingdom
        3. France
        4. Italy
        5. Spain
        6. Nordic
        7. Benelux
        8. Rest of Europe
      3. Asia Pacific
        1. Japan
        2. China
        3. India
        4. Australia & New Zealand
        5. South Korea
        6. ASEAN(Association of South East Asian Countries)
        7. Rest of Asia Pacific
      4. Middle East & Africa
        1. GCC
        2. Israel
        3. South Africa
        4. Rest of Middle East & Africa
      5. Latin America
        1. Brazil
        2. Mexico
        3. Argentina
        4. Rest of Latin America
  6. Competitive Landscape
    1. Company Profiles
      1. Cresset Acellera Ltd
      2. Schrodinger LLC (Germany)
      3. Optibrium (United Kingdom)
      4. Biosolve-IT (Germany)
      5. Simulations Plus Inc (USA)
      6. Chemical computing group (Canada)
      7. Centera LP
      8. OpenEye Scientific Software (USA)
      9. Dassault Systems (USA)
  7. Analyst Views
  8. Future Outlook of the Market