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Chemaxon®

Cheminformatics Software

Chemaxon cheminformatics software streamlines drug discovery

Chemaxon® is a leading cheminformatics company providing software solutions for property calculation and molecule design, chemical drawing, chemical search, and compound data management.

Certara acquired Chemaxon in 2024 to close gaps in the design-make-test-analyze cycle, bring promising leads into biosimulation, and speed up the launch of new medicines. Together, we help you innovate with confidence by turning your discovery process into a competitive advantage.

Trusted worldwide

750,000
users globally

Streamline workflows and power scientific breakthroughs alongside a world-class community of researchers.

600
industry-leading companies

Choose Chemaxon to support your drug discovery and chemical infrastructure.

130
countries

Our tools are trusted by researchers worldwide, from the USA to Japan.

How Chemaxon transforms your drug discovery workflow

Chemaxon tools empower you to make scientifically grounded decisions, faster. By combining advanced models with your data and external sources, we help you predict what lies ahead—success or potential challenges—so your decisions are better informed.

Advanced molecule design

Our solutions support the creation of new molecule design ideas and enable medicinal chemists to utilize advanced computational techniques and visualize their data.

Universal chemical drawing tools

Chemaxon’s universal chemical drawing tool serves the needs of research scientists and gives them access to our industry-standard chemical intelligence.

Scale your data management

We support the standardization of chemical information to improve the quality of training data for AI models and scale your search to the range of hundreds of millions – billions of chemical structures.

Cheminformatics products designed for excellence

Marvin

The only chemical drawing tool you will ever need.

Design Hub

Your molecular design & tracking platform turning drug discovery into a team sport

Compound Registration

End-to-end chemical registration out of the box

Compliance Checker and cHemTS

Instant chemical compliance across synthesis, shipping & storage

JChem Engines

Chemical search engine built for databases in the tens of millions

Discovery Toolkits

Cheminformatics tools for drug discovery

Offerings for Academia
Academic Discount

Certara is committed to helping academic institutions and the next generation of scientists to advance their course work and non-commercial research project with access to a wide selection of our cheminformatics solutions at a discounted price. With decades of experience working with science teachers, students, researchers and institutions, we understand the need for flexible assess to our solutions at a cost that respects not-for-profit budgets. Our offerings for Academia is designed to meet the day-to-day needs of individuals as well as institutions. 

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“At Cancer Research Horizon, using Chemaxon's Compliance Checker has been a game changer. It gives us the critical assurance we need to manage our compound shipment as well as compliance during production, procurement, and inventory globally, making sure we meet all regulatory requirements at any moment. The tool's reliability and the peace of mind it brings are invaluable to our ongoing research and development efforts.”

Kevin DoyleVice President of Medicinal Chemistry & DMPK
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“At Bayer, we started using Chemaxon's Markush Editor for drafting claims of patent applications several years ago. The Markush Editor is a very user-friendly approach for a better understanding of the chemical field to be patented and offers the patentee a new way of analyzing the chemical environment.”

Alberto BertuccoItalian and European Patent Attorney, Senior Patent Counsel

Resources

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1 / 3
Video

Applying AI-Driven Biosimulation to Drug Discovery

Certara President Leif Pedersen explains how PBPK and QSP modeling, proven across 125+ FDA-approved drugs, can be brought upstream into drug discovery to reduce Phase I failure rates, accelerate candidate selection, and enable digital-first DMTA workflows with agentic AI.
Watch now
2 / 3
Press Coverage

The data fragmentation problem holding drug discovery back

Explore how fragmented data across the drug discovery DMTA cycle impedes progress, and discover how integrated infrastructure and AI can accelerate research decisions and innovation.
Read more
3 / 3
Blog

How to Draw Stereochemistry in Clear and Accurate Chemical Figures

Learn the ins and outs of drawing stereochemistry and use the best methods to avoid its common pitfalls.
Read more

Explore our other solutions

Regulatory

Streamline your regulatory journey with Certara’s tailored strategies, AI-driven document automation, and expert compliance support.

Preclinical

Harness biosimulation and predictive modeling to streamline preclinical development and increase IND submission success.

Early clinical

Achieve trial success with Certara’s advanced biosimulation and data platforms, accelerating approvals and empowering data-driven clinical insights.

Late clinical

Streamline trial data standardization and validation, regulatory compliance, and submission preparation, ensuring precision, speed, and global confidence.

Commercial and Market Access

Maximize your therapy’s success with Certara’s advanced analytics and real-world data integration, delivering persuasive value propositions, optimizing pricing, and ensuring payer-ready strategies.

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