chemoinformatic Market Size& Industry Outlook
The global chemoinformatic Market size reached US$ 6.06Billion with a rise of US$6.91Billion in 2024 and is expected to reach US$ 24.43Billion by 2033, growing at a CAGR of 15.1%during the forecast period 2025-2033.
The chemoinformatic market is being driven mostly by the growing need for quicker and more affordable drug discovery. Conventional drug development is costly, time-consuming, and prone to high failure rates; successful drugs typically cost billions of dollars and take more than ten years to create. By enabling virtual screening of sizable chemical libraries, predictive modelling of ADMET characteristics, and molecular structure optimization, cheminformatics tackles these issues and lessens the need for expensive laboratory testing. chemoinformatic platforms are being used by pharmaceutical companies, biotech companies, and contract research organizations all over the world because they speed up early-stage drug discovery, enhance candidate selection, and reduce R&D expenses.
Key Highlights
- North America dominates the chemoinformatic Market with the largest revenue share of 46.5% in 2024
- The Asia Pacific is the fastest-growing region and is expected to grow at the fastest CAGR of7.4% over the forecast period.
- The drug discovery segment from application is dominating the chemoinformatic market with a 39.3% share in 2024
- The software segment from type is dominating the chemoinformatic market with a 61.3% share in 2024
- Top companies in the chemoinformatic market include Schrödinger, Inc.; Dassault Systems; Open Eye; Cadence Molecular Sciences; Chemical Computing Group ULC; Cresset;Optibrium;ChemaxonLtd.;Revvity Signals Software, Inc.; Dotmatics; and MolSoftLLC, among others.
Market Dynamics
Drivers:
The rise of AI-enabled and machine learning-based drug discovery models is significantly driving the chemoinformatic market growth
The integration of AI and machine learning is rapidly accelerating chemoinformatic market growth by surpassing the limitations of traditional drug discovery. Large-scale chemical and biological data sets are analyzed by AI/ML algorithms to make very accurate predictions about compound safety, effectiveness, and biological interactions. While improved predictive algorithms optimize leads and facilitate drug repurposing, lowering costs and timeframes, generative AI makes it possible to develop new therapeutic candidates.
For instance, in January 2024, Deloitte announced "Atlas AI," the latest addition to its Quartz AI suite of cross-industry solutions. The platform is built on NVIDIA AI and NVIDIA Omniverse platforms and utilizes generative AI models accessed through BioNeMo. It specifically employs knowledge representation and reasoning, custom protein Large Language Models (LLMs), and chemoinformatic LLMs to advance digital biology and transform drug discovery with cutting-edge AI technologies.
Restraints:
Concerns regarding data security and privacy are hampering the growth of the chemoinformatic market
Concerns regarding data security and privacy are creating significant barriers to the growth of the chemoinformatic market. This area relies on exceedingly sensitive data, including as private patient health information, experimental findings, and proprietary molecular structures, all of which are particularly susceptible to security breaches. Organizations are wary of using cloud-based systems or participating in data-sharing partnerships due to concerns about intellectual property theft and regulatory non-compliance, especially under frameworks like GDPR and HIPAA. Instead, a lot of businesses still use expensive, segregated on-premise systems that limit scalability and inhibit innovation.
Moreover, limited access to large, diverse datasets weakens the effectiveness of AI and machine learning models, reducing their potential to drive breakthroughs in drug discovery. Large investments in cybersecurity and governance are necessary for businesses to reduce risks, which drives up costs and delays adoption.
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chemoinformatic Market, Segment Analysis
The global chemoinformatic market is segmented based on type, application, end user, region
By Application:
The drug discovery segment from application is dominating the chemoinformatic market with a 39.3% share in 2024
The chemoinformatic market is dominated by the drug discovery segment, which tackles the major issues facing the pharmaceutical industry, such as high failure rates, lengthy delays, and expensive costs. Effective discovery techniques are crucial because over 90% of medication ideas fail clinical trials. By facilitating AI-driven molecule design, molecular docking, virtual screening of millions of compounds, and predictive ADMET modeling to detect problems early, cheminformatics plays a crucial role throughout the pipeline. These techniques significantly reduce hazards, speed up development, and cut down on laboratory work.
For instance, In October 2024, researchers launched SynthFormer, a novel machine learning model for ligand-based drug design. It generated fully synthesizable molecules by integrating 3D pharmacophore information with a synthesis-aware decoding mechanism. Featuring a 3D equivariant graph neural network and Transformer-based architecture, SynthFormer enabled active compound design, hit expansion, and molecular property optimization, demonstrating effectiveness across multiple challenging drug discovery tasks.
By Type:
The software segment from type is dominating the chemoinformatic market with a 61.3% share in 2024
The market for chemoinformatic is dominated by the software segment, which turns massive amounts of chemical data into useful insight. While cloud-based SaaS models improve accessibility and affordability, AI-driven platforms forecast chemical attributes, create new compounds, and streamline insights. Software serves as the focal point for the integration of databases, hardware, and workflows, guaranteeing efficiency and scalability. It supports molecular modeling, virtual screening, SAR analysis, and ADMET prediction, reducing R&D costs and delays. It is widely used in academic, biotech, and pharmaceutical industries.
For instance, in September 2023, Kode chemoinformatic launched FAST, the first software in its suite for guiding computational chemists, labs, and companies through the entire QSAR modeling process. The tool focused on selecting relevant molecular descriptors, supporting AI-driven chemoinformatic applications across chemistry, pharma, food, and biotechnology sectors.
Geographical Analysis
North America is expected to dominate the global chemoinformatic market with a 46.5% in 2024
North America is expected to dominate the global chemoinformatic market due to its well-established pharmaceutical and biotechnology industries, which drive high demand for computational tools for drug discovery, molecular modeling, and predictive analytics. The region benefits from advanced research infrastructure, strong investment in artificial intelligence and machine learning applications, and rapid adoption of innovative cheminformatics software and platforms.
In the USA, the chemoinformatic market growth is driven by strong investment in AI and computational chemistry research, high demand for accelerated drug discovery, and supportive regulatory frameworks. Pharmaceutical and biotechnology companies are increasingly adopting chemoinformatic platforms for virtual screening, molecular modeling, and predictive ADMET analysis, enabling faster and more cost-effective development of novel therapeutics.
Additionally, collaborations between technology firms, academic institutions, and contract research organizations (CROs) are fostering innovation, driving commercialization, and expanding the application of chemoinformatic in precision medicine and personalized drug design. For instance, in August 2024, NovAliX, a CRO specializing in drug discovery, formed a strategic partnership with Bruker, which took a minority stake in the company. The collaboration accelerated the deployment of advanced biophysical methods, leveraging Bruker’s analytical expertise and NovAliX’s services, fostering innovation, efficiency, and enhanced capabilities in early-stage pharmaceutical research.
Europe is the second region after North America which is expected to dominate the global chemoinformatic market with a 34.5% in 2024
Europe’s growth in the chemoinformatic market is driven by a strong pharmaceutical and biotechnology presence, increasing demand for efficient drug discovery, and well-established research infrastructure. Government initiatives supporting digitalization and AI adoption, along with cross-border collaborations among academia, pharma, and technology firms, are enabling the integration of chemoinformatic platforms for virtual screening, molecular modeling, and predictive analytics across drug development pipelines.
Germany’s chemoinformatic market is driven by advanced pharmaceutical and research infrastructure, supportive digital health and AI regulations, and high adoption of computational drug discovery tools. Academic institutions, CROs, and biotech firms are leveraging chemoinformatic platforms for molecular modeling, virtual screening, and predictive analytics, supported by strong public and private R&D funding.
The Asia Pacific region is the fastest-growing region in the global chemoinformatic market, with a CAGR of 7.4% in 2024
The Asia-Pacific chemoinformatic market is growing due to expanding pharmaceutical and biotech industries, increasing R&D investments, and supportive government initiatives promoting digital and AI-based drug discovery solutions. Companies and research institutions are adopting chemoinformatic platforms for virtual screening, molecular modeling, and predictive analytics to accelerate drug development and optimize therapeutic research, particularly in urban innovation hubs.
Japan’s chemoinformatic market is expanding due to its advanced pharmaceutical R&D, strong government support for digital and AI-driven drug discovery, and high adoption of computational platforms. Research institutions, biotech firms, and CROs increasingly use chemoinformatic tools for molecular modeling, virtual screening, and predictive analytics, accelerating drug development and precision therapeutics.
For instance, inOctober 2024, Japan Tobacco Inc. and D-Wave Quantum Inc. collaborated on a proof-of-concept project to apply quantum computing and AI in drug discovery. The partnership leveraged D-Wave’s quantum technology and JT’s pharmaceutical expertise to accelerate the identification of novel compounds, demonstrating the potential of Quantum AI-driven drug discovery in pharmaceutical research.
chemoinformatic
Competitive Landscape
Top companies in the chemoinformatic market include Schrödinger, Inc.;Dassault Systèmes;OpenEye; Cadence Molecular Sciences;Chemical Computing Group ULC;Cresset;Optibrium;ChemaxonLtd.;Revvity Signals Software, Inc, Dotmatics, MolSoftLLC, among others.
Schrödinger, Inc.: Schrödinger, Inc. is a leading computational chemistry and chemoinformatic company providing software for drug discovery and materials science. Its key products include LigPrep (3D molecular modeling), Glide (protein–ligand docking), QikProp (ADME prediction), Phase (pharmacophore modeling), and LiveDesign (collaborative informatics). Integrating physics-based simulations with AI/ML, Schrödinger accelerates the design and optimization of novel molecules for pharma, biotech, and materials research.
Key Developments:
- In April 2025, NFDI4Chem launched Cheminformatics Microservice 3.1.0, introducing a new web interface that made cheminformatics tools accessible without coding. This release marked a significant advancement in broadening access to computational chemistry tools, supporting open science and collaborative research, and enabling the wider scientific community to utilize cheminformatics resources effectively.
Market Scope
| Metrics | Details | |
| CAGR | 15.1% | |
| Market Size Available for Years | 2022-2033 | |
| Estimation Forecast Period | 2025-2033 | |
| Revenue Units | Value (US$ Bn) | |
| Segments Covered | By Type | Software, Services |
| By Application | Drug Discovery, Chemical Analysis, Molecular Modeling, Regulatory Compliance and Others | |
| By End User | Pharmaceutical and Biotechnology Companies, Food & Beverages Companies, Chemical Industries, Academic and Research Institutions and Others | |
| Regions Covered | North America, Europe, Asia-Pacific, South America and the Middle East & Africa | |
The global chemoinformatic market report delivers a detailed analysis with 62 key tables, more than 55visually impactful figures, and 159 pages of expert insights, providing a complete view of the market landscape.
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