Chemaxon

Chemaxon is a leading cheminformatics software platform designed to support drug discovery teams with tools for molecule design, chemical drawing, property calculation, chemical search, and compound data management. Trusted by more than 750,000 users globally across 600+ industry-leading companies in over 130 countries, Chemaxon provides the chemical and biological intelligence that research scientists and medicinal chemists need to make scientifically grounded decisions faster. Acquired by Certara in 2024, Chemaxon is now integrated into a broader drug development ecosystem that connects early discovery with biosimulation, helping organizations close gaps in the design-make-test-analyze cycle and accelerate the launch of new medicines.

By combining advanced computational models with internal data and external sources, Chemaxon empowers researchers to predict outcomes — identifying potential successes and challenges early — so that drug discovery workflows become a genuine competitive advantage. The platform supports medicinal chemists, research scientists, data managers, and computational teams across the full spectrum of early-stage drug development activities.

Core Capabilities

• Advanced molecule design: Supports the creation of new molecule design ideas and enables medicinal chemists to apply advanced computational techniques and visualize their data effectively.
• Universal chemical drawing: Provides industry-standard chemical intelligence through a universal chemical drawing tool built to serve the needs of research scientists.
• Scalable data management: Supports standardization of chemical information to improve the quality of training data for AI models, with search capabilities scaling to hundreds of millions to billions of chemical structures.
• Property calculation and prediction: Executes high-quality physico-chemical calculations and predictions to inform compound selection and optimization.
• Regulatory compliance checking: Enables researchers to ensure regulatory compliance at the click of a button, supporting compound shipment, production, procurement, and inventory management globally.

Cheminformatics Product Suite

• Design Hub: A platform for designing and tracking compounds for drug discovery teams and collaborators, connecting scientific hypotheses, candidate compound selection, and computational capabilities.
• Marvin: A comprehensive chemical drawing tool providing industry-standard chemical intelligence for research scientists.
• Compound Registration: A secure and compliant platform for streamlining the registration and management of chemical entities.
• JChem Engines: High-speed, high-accuracy search engine capable of searching through tens of millions of chemical compounds.
• Calculators and Predictors: Tools for executing high-quality physico-chemical calculations and property predictions.
• Compliance Checker: Automated regulatory compliance verification to support global compound management and research operations.
• cHemTS: Automates HS code assignment for instant, structure-based classification of chemical compounds.
• Chemical Structure Representation: Tools for the canonicalization and correction of chemical structures to ensure data quality and consistency.

Key Use Cases and Workflow Benefits

• Empowering medicinal chemists to design and evaluate novel compounds using advanced computational and visualization tools.
• Standardizing chemical information to improve AI model training data quality across large compound libraries.
• Enabling fast and accurate chemical structure search at massive scale, supporting high-throughput discovery programs.
• Ensuring global regulatory compliance for compound shipment, procurement, and inventory management.
• Supporting patent drafting workflows through tools such as the Markush Editor, enabling better understanding and analysis of chemical patent landscapes.
• Connecting early discovery data with downstream biosimulation and modeling through integration with the broader Certara platform.

Chemaxon integrates with complementary Certara solutions including D360™ for scientific informatics and bioactivity data analysis, Simcyp® for PBPK modeling, and SEND Explorer® for nonclinical data visualization, making it a well-connected component within a comprehensive drug development software ecosystem.