In Silico Drug Discovery Market Research Report with Forecast 2025 to 2034

Report Id: 2223 Pages: 180 Last Updated: 22 December 2025 Format: PDF / PPT / Excel / Power BI
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Segmentation of In-Silico Drug Discovery Market-

In-Silico Drug Discovery Market By Products-

·       Software

o   Licensed on-premises Software

o   Modular plug-in Software (e.g., docking, MD engines)

·       Software-as-a-Service (saas)

o   Cloud-based Simulation Suites

o   Subscription-Based Design Platforms

·       Consultancy-as-a-Service (caas)

o   Custom Modelling & Simulation Projects

o   Advisory + Integration Services

In-Silico Drug Discovery Market seg

In-Silico Drug Discovery Market By Workflow-

·       Discovery

o   Target Identification & Validation

o   Virtual Screening & Hit Discovery

o   De Novo Design & Generative Modelling

·       Pre-Clinical

o   ADME/PK/PD Simulation

o   Toxicity & Off-Target Prediction

o   QSAR / Machine-Learning Prediction

·       Clinical Trials

o   Trial Design & Simulation

o   Patient Stratification & Biomarker Modelling

o   Real-World Data / Digital Twin Modelling

In-Silico Drug Discovery Market By Technology-

·       Structure-Based Design

o   Molecular Docking

o   Molecular Dynamics/Free-Energy Perturbation (MD/FEP)

·       Ligand-Based Design

o   QSAR & Pharmacophore Modelling

o   Similarity / Ligand-Based Screening

·       AI/ML & Generative Models

o   Generative Chemistry for Small Molecules

o   Generative Models for Biologics/Peptides

o   Multimodal (Genomics + Chemical + Clinical) Models

·       Quantum / Accelerated Computing

o   Quantum-Enhanced Simulation

o   GPU/TPU/ASIC-Accelerated Modelling

In-Silico Drug Discovery Market By Software Type-

·       Molecular Modeling & Simulation

o   Docking Engines

o   MD/FEP Engines

·       Chem-/Bio-Informatics & Data Platforms

o   Big-Data Chemical/Biological Platforms

o   Omics-Data Integration & Analysis

·       AI Design Platforms & Model Hubs

o   Small-Molecule AI Design Hubs

o   Biologics/Peptide AI Design Hubs

In-Silico Drug Discovery Market By End User-

  • Contract Research Organizations
  • Pharmaceutical and Biopharmaceutical Companies
  • Academic and Research Institutes
  • Others

In-Silico Drug Discovery Market By Region-

North America-

  • The US
  • Canada
  • Mexico

Europe-

  • Germany
  • The UK
  • France
  • Italy
  • Spain
  • Rest of Europe

Asia-Pacific-

  • China
  • Japan
  • India
  • South Korea
  • Southeast Asia
  • Rest of Asia Pacific

Latin America-

  • Brazil
  • Argentina
  • Rest of Latin America

 Middle East & Africa-

  • GCC Countries
  • South Africa
  • Rest of the Middle East and Africa
 
 
 

Chapter 1.    Methodology and Scope

1.1.    Research Methodology
1.2.    Research Scope & Assumptions

Chapter 2.    Executive Summary

Chapter 3.    Global In-Silico Drug Discovery Market Snapshot

Chapter 4.    Global In-Silico Drug Discovery Market Variables, Trends & Scope

4.1.    Market Segmentation & Scope
4.2.    Drivers
4.3.    Challenges
4.4.    Trends
4.5.    Investment and Funding Analysis 
4.6.    Software Type Analysis – Porter’s Five Forces Analysis
4.7.    Competitive Landscape & Market Share Analysis
4.8.    Impact of Covid-19 Analysis

Chapter 5.    Market Segmentation 1: By Product Estimates & Trend Analysis

5.1.    By Product, & Market Share, 2024 & 2034
5.2.    Market Size (Value US$ Mn) & Forecasts and Trend Analyses, 2021 to 2034 for the following By Product:

5.2.1.    Software
5.2.2.    Software-as-a-Service (Cloud)
5.2.3.    Consultancy-as-a-Service 

Chapter 6.    Market Segmentation 2: By Workflow Estimates & Trend Analysis

6.1.    By Workflow & Market Share, 2024 & 2034
6.2.    Market Size (Value US$ Mn) & Forecasts and Trend Analyses, 2021 to 2034 for the following By Workflow:

6.2.1.    Discovery
6.2.1.1.    Target Identification
6.2.1.1.1.    Bioinformatics
6.2.1.1.2.    Reverse Docking
6.2.1.1.3.    Protein Structure Prediction
6.2.1.2.    Target Validation
6.2.1.3.    Lead Discovery
6.2.1.3.1.    Library Design
6.2.1.3.2.    Pharmacophore
6.2.2.    Pre-Clinical Tests
6.2.3.    Clinical Trials 

Chapter 7.    Market Segmentation 3: By Software Type Estimates & Trend Analysis

7.1.    By Software Type & Market Share, 2024 & 2034
7.2.    Market Size (Value US$ Mn) & Forecasts and Trend Analyses, 2021 to 2034 for the following By Software Type:

7.2.1.    Molecular Modeling and De Novo Drug Design Software
7.2.2.    Pharmacophore Modeling Software 

Chapter 8.    Market Segmentation 4: By Technology Estimates & Trend Analysis

8.1.    By Technology & Market Share, 2024 & 2034
8.2.    Market Size (Value US$ Mn) & Forecasts and Trend Analyses, 2021 to 2034 for the following By Technology:

8.2.1.    Artificial Intelligence
8.2.1.1.    Computational Methods Used by Advanced AI Companies
8.2.1.2.    Use of Artificial Intelligence to Combat COVID-19 Pandemic
8.2.2.    Graphics Processing Unit
8.2.3.    Other Technologies
8.2.3.1.    In-Silico Fishing
8.2.3.2.    RNN for Drug Design 

Chapter 9.    Market Segmentation 5: By End User Estimates & Trend Analysis

9.1.    By End User & Market Share, 2024 & 2034
9.2.    Market Size (Value US$ Mn) & Forecasts and Trend Analyses, 2021 to 2034 for the following By End User:

9.2.1.    Contract Research Organizations
9.2.2.    Pharmaceutical and Biopharmaceutical Companies
9.2.3.    Academic and Research Institutes
9.2.4.    Other End Users (Hospitals and Other Care Facilities) 

Chapter 10.    In-Silico Drug Discovery Market Segmentation 7: Regional Estimates & Trend Analysis

10.1.    North America

10.1.1.    North America In-Silico Drug Discovery Market revenue (US$ Million) estimates and forecasts By Product, 2021 to 2034
10.1.2.    North America In-Silico Drug Discovery Market revenue (US$ Million) estimates and forecasts By Workflow, 2021 to 2034
10.1.3.    North America In-Silico Drug Discovery Market revenue (US$ Million) estimates and forecasts By Software Type, 2021 to 2034
10.1.4.    North America In-Silico Drug Discovery Market revenue (US$ Million) estimates and forecasts By Technology, 2021 to 2034
10.1.5.    North America In-Silico Drug Discovery Market revenue (US$ Million) estimates and forecasts By End User, 2021 to 2034
10.1.6.    North America In-Silico Drug Discovery Market revenue (US$ Million) estimates and forecasts by country, 2021 to 2034

10.2.    Europe

10.2.1.    Europe In-Silico Drug Discovery Market revenue (US$ Million) By Product, 2021 to 2034
10.2.2.    Europe In-Silico Drug Discovery Market revenue (US$ Million) By Workflow, 2021 to 2034
10.2.3.    Europe In-Silico Drug Discovery Market revenue (US$ Million) By Software Type, 2021 to 2034
10.2.4.    Europe In-Silico Drug Discovery Market revenue (US$ Million) By Technology, 2021 to 2034
10.2.5.    Europe In-Silico Drug Discovery Market revenue (US$ Million) By End User, 2021 to 2034
10.2.6.    Europe In-Silico Drug Discovery Market revenue (US$ Million) by country, 2021 to 2034

10.3.    Asia Pacific

10.3.1.    Asia Pacific In-Silico Drug Discovery Market revenue (US$ Million) By Product, 2021 to 2034
10.3.2.    Asia Pacific In-Silico Drug Discovery Market revenue (US$ Million) By Workflow, 2021 to 2034
10.3.3.    Asia Pacific In-Silico Drug Discovery Market revenue (US$ Million) By Software Type, 2021 to 2034
10.3.4.    Asia Pacific In-Silico Drug Discovery Market revenue (US$ Million) By Technology, 2021 to 2034
10.3.5.    Asia Pacific In-Silico Drug Discovery Market revenue (US$ Million) By End User, 2021 to 2034
10.3.6.    Asia Pacific In-Silico Drug Discovery Market revenue (US$ Million) by country, 2021 to 2034

10.4.    Latin America

10.4.1.    Latin America In-Silico Drug Discovery Market revenue (US$ Million) By Product, (US$ Million) 2021 to 2034
10.4.2.    Latin America In-Silico Drug Discovery Market revenue (US$ Million) By Workflow, (US$ Million) 2021 to 2034
10.4.3.    Latin America In-Silico Drug Discovery Market revenue (US$ Million) By Software Type, (US$ Million) 2021 to 2034
10.4.4.    Latin America In-Silico Drug Discovery Market revenue (US$ Million) By Technology, (US$ Million) 2021 to 2034
10.4.5.    Latin America In-Silico Drug Discovery Market revenue (US$ Million) By End User, (US$ Million) 2021 to 2034
10.4.6.    Latin America In-Silico Drug Discovery Market revenue (US$ Million) by country, 2021 to 2034

10.5.    Middle East & Africa

10.5.1.    Middle East & Africa In-Silico Drug Discovery Market revenue (US$ Million) By Product, (US$ Million) 2021 to 2034
10.5.2.    Middle East & Africa In-Silico Drug Discovery Market revenue (US$ Million) By Workflow, (US$ Million) 2021 to 2034
10.5.3.    Middle East & Africa In-Silico Drug Discovery Market revenue (US$ Million) By Software Type, (US$ Million) 2021 to 2034
10.5.4.    Middle East & Africa In-Silico Drug Discovery Market revenue (US$ Million) By Technology, (US$ Million) 2021 to 2034
10.5.5.    Middle East & Africa In-Silico Drug Discovery Market revenue (US$ Million) By End User, (US$ Million) 2021 to 2034
10.5.6.    Middle East & Africa In-Silico Drug Discovery Market revenue (US$ Million) by country, 2021 to 2034

Chapter 11.    Competitive Landscape

11.1.    Major Mergers and Acquisitions/Strategic Alliances
11.2.    Company Profiles

11.2.1.    Aragen Life Sciences Pvt. Ltd. (GVK Biosciences Pvt. Ltd.)      
11.2.2.    Curia Global, Inc. (Albany Molecular Research Inc.)     
11.2.3.    Certara, USA.
11.2.4.    Charles River     
11.2.5.    Chemical Computing Group ULC. (CCG)
11.2.6.    Collaborative Drug Discovery Inc. (CDD)    
11.2.7.    Dassault Systemes   
11.2.8.    e-therapeutics plc.    
11.2.9.    Evotec (Cyprotex)
11.2.10.    Insilico Medicine
11.2.11.    Ligand Pharmaceuticals Incorporated (Icagen, Inc.)
11.2.12.    Numerate, Inc.
11.2.13.    PerkinElmer Inc.
11.2.14.    Schrödinger, Inc.
11.2.15.    Selvita
11.2.16.    Simulations Plus
11.2.17.    Tracxn Technologies (Novo Informatics Pvt. Ltd.)
11.2.18.    WuXi AppTec 

 
 
 

Research Design and Approach

This study employed a multi-step, mixed-method research approach that integrates:

  • Secondary research
  • Primary research
  • Data triangulation
  • Hybrid top-down and bottom-up modelling
  • Forecasting and scenario analysis

This approach ensures a balanced and validated understanding of both macro- and micro-level market factors influencing the market.

Secondary Research

Secondary research for this study involved the collection, review, and analysis of publicly available and paid data sources to build the initial fact base, understand historical market behaviour, identify data gaps, and refine the hypotheses for primary research.

Sources Consulted

Secondary data for the market study was gathered from multiple credible sources, including:

  • Government databases, regulatory bodies, and public institutions
  • International organizations (WHO, OECD, IMF, World Bank, etc.)
  • Commercial and paid databases
  • Industry associations, trade publications, and technical journals
  • Company annual reports, investor presentations, press releases, and SEC filings
  • Academic research papers, patents, and scientific literature
  • Previous market research publications and syndicated reports

These sources were used to compile historical data, market volumes/prices, industry trends, technological developments, and competitive insights.

Secondary Research

Primary Research

Primary research was conducted to validate secondary data, understand real-time market dynamics, capture price points and adoption trends, and verify the assumptions used in the market modelling.

Stakeholders Interviewed

Primary interviews for this study involved:

  • Manufacturers and suppliers in the market value chain
  • Distributors, channel partners, and integrators
  • End-users / customers (e.g., hospitals, labs, enterprises, consumers, etc., depending on the market)
  • Industry experts, technology specialists, consultants, and regulatory professionals
  • Senior executives (CEOs, CTOs, VPs, Directors) and product managers

Interview Process

Interviews were conducted via:

  • Structured and semi-structured questionnaires
  • Telephonic and video interactions
  • Email correspondences
  • Expert consultation sessions

Primary insights were incorporated into demand modelling, pricing analysis, technology evaluation, and market share estimation.

Data Processing, Normalization, and Validation

All collected data were processed and normalized to ensure consistency and comparability across regions and time frames.

The data validation process included:

  • Standardization of units (currency conversions, volume units, inflation adjustments)
  • Cross-verification of data points across multiple secondary sources
  • Normalization of inconsistent datasets
  • Identification and resolution of data gaps
  • Outlier detection and removal through algorithmic and manual checks
  • Plausibility and coherence checks across segments and geographies

This ensured that the dataset used for modelling was clean, robust, and reliable.

Market Size Estimation and Data Triangulation

Bottom-Up Approach

The bottom-up approach involved aggregating segment-level data, such as:

  • Company revenues
  • Product-level sales
  • Installed base/usage volumes
  • Adoption and penetration rates
  • Pricing analysis

This method was primarily used when detailed micro-level market data were available.

Bottom Up Approach

Top-Down Approach

The top-down approach used macro-level indicators:

  • Parent market benchmarks
  • Global/regional industry trends
  • Economic indicators (GDP, demographics, spending patterns)
  • Penetration and usage ratios

This approach was used for segments where granular data were limited or inconsistent.

Hybrid Triangulation Approach

To ensure accuracy, a triangulated hybrid model was used. This included:

  • Reconciling top-down and bottom-up estimates
  • Cross-checking revenues, volumes, and pricing assumptions
  • Incorporating expert insights to validate segment splits and adoption rates

This multi-angle validation yielded the final market size.

Forecasting Framework and Scenario Modelling

Market forecasts were developed using a combination of time-series modelling, adoption curve analysis, and driver-based forecasting tools.

Forecasting Methods

  • Time-series modelling
  • S-curve and diffusion models (for emerging technologies)
  • Driver-based forecasting (GDP, disposable income, adoption rates, regulatory changes)
  • Price elasticity models
  • Market maturity and lifecycle-based projections

Scenario Analysis

Given inherent uncertainties, three scenarios were constructed:

  • Base-Case Scenario: Expected trajectory under current conditions
  • Optimistic Scenario: High adoption, favourable regulation, strong economic tailwinds
  • Conservative Scenario: Slow adoption, regulatory delays, economic constraints

Sensitivity testing was conducted on key variables, including pricing, demand elasticity, and regional adoption.

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Frequently Asked Questions

In-Silico Drug Discovery Market Size is valued at USD 10.9 Bn in 2023 and is predicted to reach USD 40.3 Bn by the year 2031

In-Silico Drug Discovery Market expected to grow at a 18.05% CAGR during the forecast period for 2024 to 2031.

Ligand Pharmaceuticals Incorporated, Numerate, Inc., PerkinElmer Inc., Selvita, Simulations Plus, Tracxn Technologies, WuXi AppTec.

Products, Workflow, Technology, Software Type and End User are the key segments of the In-Silico Drug Discovery Market.

North American region is leading the In-Silico Drug Discovery Market.

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