Global In-Silico Drug Discovery Market Size is valued at USD 3.4 Billion in 2024 and is predicted to reach USD 12.8 Billion by the year 2034 at a 14.5% CAGR during the forecast period for 2025-2034.
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Key Industry Insights & Findings from the Report:
In-silico drug discovery approaches can aid in the identification of therapeutic targets. The approaches can also examine potential binding active areas in the target structures. Using computational approaches and computers permeates all parts of drug research and design. These techniques are making it easier to enter the vast amounts of data being produced and to evaluate the complicated biological data involved to gain insights that can be used in the drug discovery process. These computational techniques can potentially speed up and reduce the cost of delivering potential new medication candidates.
The in-silico drug design process has applications throughout the entire drug development process. These techniques help choose the most effective lead molecule, which can save time and money by avoiding costly setbacks in the later stages of clinical testing. Furthermore, developing new pharmaceutical molecules and rapid technological advancements in computational biology drive the global in-silico drug discovery industry. These advancements have facilitated the data processing and analysis phases of sequencing, shortened turnaround time and improved accuracy.
However, the market growth is hampered by the lack of knowledge of the safety and health of the in-silico drug discovery market and the product's inability to prevent fog in environments with dramatic temperature fluctuations or high humidity in-silico drug discovery, the technology's analysis timescales are substantial independent of the size of the stimulated systems, ranging from tens to hundreds of nanoseconds. Unfortunately, it is sometimes impossible to determine protein folding in such a short period, ranging from milliseconds to seconds. The in-silico drug discovery market is expected to be propelled throughout the forecast period by technical advances, strong vendors, and a huge patient population suffering from serious diseases. A variety of chronic and infectious diseases, such as COVID-19 and chronic kidney disease, and an improving healthcare infrastructure are receiving a growing amount of attention.
The in-silico drug discovery market is segmented based on workflow, products, technology, software and end users. As per the workflow, the market is segmented into discovery, pre-clinical tests, and clinical trials. By products, the market is segmented into software, software-as-a-service (SaaS), and consultancy-as-a-service. By technology, the market is segmented into artificial intelligence, graphics processing units (GPUs), and other technologies. By software, the market is segmented into molecular modelling de novo drug design software and pharmacophore modelling software. By end user, the market is segmented into contract research organizations, pharmaceutical and biopharmaceutical companies, academic and research institutes, and others.
The software-as-a-service (SaaS) in-silico drug discovery market is expected to lead with a major global market share in 2022. Businesses can save money by switching to software-as-a-service (SaaS) since there is no need to purchase and install software on each employee's computer, the service can grow as the company does, it can be integrated with other programs, and updates are distributed instantly to all users.
The graphics processing unit (GPU) makes up the bulk of in-silico drug discovery because GPU can significantly improve a computer's processing speed and efficiency. Accelerating the processing of technical and scientific data, GPUs are increasingly being used in tandem with CPUs to boost performance, especially in countries like the US, Germany, the UK, China, and India.
The North American in-silico drug discovery market is expected to record the maximum market share in revenue in the near future. It can be attributed to the high demand for therapies for diseases with low prevalence, such as cystic fibrosis and ALS. The industry is growing because the infrastructure connecting suppliers and distributors is more advanced in this area than in any other. In addition, Asia Pacific is estimated to grow rapidly in the global in-silico drug discovery market because of the increasing patient population with diseases, both chronic and infectious and other conditions, and a growing government focus on strengthening healthcare infrastructure are all factors pushing the market forward.
| Report Attribute | Specifications |
| Market Size Value In 2024 | USD 3.4 Billion |
| Revenue Forecast In 2034 | USD 12.8 Billion |
| Growth Rate CAGR | CAGR of 14.5% from 2025 to 2034 |
| Quantitative Units | Representation of revenue in US$ Million and CAGR from 2025 to 2034 |
| Historic Year | 2021 to 2024 |
| Forecast Year | 2025-2034 |
| Report Coverage | The forecast of revenue, the position of the company, the competitive market structure, growth prospects, and trends |
| Segments Covered | By Products, By Workflow, By Technology, By Software Type, By End User |
| Regional Scope | North America; Europe; Asia Pacific; Latin America; Middle East & Africa |
| Country Scope | U.S.; Canada; U.K.; Germany; China; India; Japan; Brazil; Mexico; France; Italy; Spain; South East Asia; South Korea |
| Competitive Landscape | Aragen Life Sciences Pvt. Ltd., Curia Global, Inc., Certara, USA., Charles River, Chemical Computing Group ULC., Collaborative Drug Discovery Inc., Dassault Systemes, e-therapeutics plc., Evotec, Insilico Medicine, Ligand Pharmaceuticals Incorporated, Numerate, Inc., PerkinElmer Inc., Schrödinger, Inc., Selvita, Simulations Plus, Tracxn Technologies, WuXi AppTec. And others. |
| Customization Scope | Free customization report with the procurement of the report and modifications to the regional and segment scope. Particular Geographic competitive landscape. |
| Pricing And Available Payment Methods | Explore pricing alternatives that are customized to your particular study requirements. |
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
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 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-
In-Silico Drug Discovery Market By Region-
North America-
Europe-
Asia-Pacific-
Latin America-
Middle East & Africa-