CAS, Novartis Partner on AI-Ready Reaction Data for Drug Discovery

CAS and Novartis Biomedical Research have entered into a collaboration to improve access to chemical reaction data and support the use of artificial intelligence (AI) in drug discovery.

Under the collaboration, Novartis researchers will gain integrated, searchable access to the company’s proprietary experimental reaction data along with more than 160 million scientist-curated reactions from the CAS Content Collection.

The project will use CAS Intelligence Hub data transformation services to organize and standardize Novartis’ reaction data. The information is currently stored across different research systems and repositories, including electronic lab notebooks, reports, shared drives and partner platforms.

By bringing these datasets together, the companies aim to make reaction information easier to find, analyze and use for computational research, machine learning and AI applications.

CAS will also work with Novartis to create a customized discovery platform based on the CAS SciFinder architecture. The platform will allow researchers to search, analyze and cross-reference internal Novartis reaction data with CAS data through a single system.

The companies said this approach addresses a common challenge in drug discovery: combining internal research information with external scientific data in a way that researchers can easily access and analyze.

“Strong scientific data infrastructure” is becoming increasingly important as AI is adopted across drug discovery, said Tim Wahlberg, Interim President of CAS. He said the collaboration will help make Novartis’ reaction data a more accessible resource for AI-enabled research.

The collaboration could also support future AI capabilities. CAS said the work will lay a foundation for technologies such as large language models and agentic AI, which can be used to support more automated research workflows.

Reaction data can provide important information about how chemical compounds are made, including the conditions and processes used during synthesis. Making this information structured and searchable can help researchers compare previous experiments and explore new approaches during drug development.

The agreement extends the existing relationship between CAS and Novartis and adds a stronger focus on AI-ready chemistry data as the pharmaceutical industry increases its use of AI and machine learning in research.

The collaboration was announced on September 29, 2026, by CAS, a division of the American Chemical Society.