How NUVISAN Scaled Drug Discovery Analytics with KNIME

Challenge: Building Scalable Infrastructure for Chemical Data Analysis

The digital team at Nuvisan´s Centre of Excellence Discovery, Berlin, set out to strengthen chemical data analysis infrastructure, focusing on scalability and maintainability of the cheminformatics framework to more efficiently handle large volumes of complex chemical data.

They sought to integrate cheminformatics AI models into user-friendly apps so they could make these models accessible tools to lab scientists without coding expertise. 

Additionally, they aimed to automate the generation of customized reports around chemical data to streamline the process and accelerate project timelines.

Solution: Deploying Cheminformatics AI Models with KNIME Data Apps

 Using KNIME, the Nuvisan digital team created a suite of cheminformatics workflows to: 

• Support molecular property prediction
• Integrate and orchestrate AI models using KNIME’s scripting nodes 
• Use KNIME’s extensive node library and REST API capabilities to create chemical data mining workflows that pull from both internal databases and external sources

The Nuvisan digital team made their AI models accessible through an internal Data Apps Portal, giving lab scientists a straightforward way to run workflows, review outputs, and export data for analysis without needing to code. Clear onboarding and practical documentation helped the portal gain steady use across the department.

“The data app portal allows our chemistry colleagues to launch workflows, interact with results, and export output data for downstream processing—all without needing to write a single line of code. ​There is no licensing restriction on the number of Data Apps users making it ideal for expanding teams. Workflows can be deployed via the Data Apps, providing user-friendly access without additional development overhead."Dora Šribar, Data Science & Technology Team Lead, NUVISAN

Beyond cheminformatics, the digital team at Nuvisan also built several data mining workflows that connect to both internal databases and external resources using KNIME’s database connectors and REST API nodes. These workflows allow researchers to query, retrieve, and prepare data, reducing manual effort and enabling faster analysis cycles.

BIRT with KNIME

Nuvisan digital team integrated BIRT reporting into the workflows, enabling automated extraction and formatting of chemical datasets into PowerPoint reports optimized for delivery, saving time and effort. The team now benefits from automated generation of highly customizable reporting tools.

KNIME workflows deployed via API endpoints

To streamline operations further, many of Nuvisan’s most-used cheminformatics workflows have been deployed as services via API endpoints. This enables seamless integration with external analytics tools and allows the team to modularize workflows — linking them together using parent workflows for easier maintenance and development updates.

“Thanks to KNIME’s low-code environment and short development cycles, it has become our go-to platform for rapid automation, enabling us to deliver reliable solutions much faster than traditional in-house custom development.”Dora Šribar, Data Science & Technology Team Lead, NUVISAN

Replacing manual spreadsheet work with KNIME automation

KNIME also supported Nuvisan’s analytical chemistry lab automation efforts. By replacing manual processes like Excel macros and email coordination with guided KNIME apps, the digital team accelerated workflows and cut processing time by over 90%, saving dozens of hours each month.

Results: Significant Time Savings and Improved Collaboration

KNIME workflows developed by digital team have saved the Nuvisan analytical chemistry team over 140 hours annually in lab data automation alone. Additionally, the workflows improved internal efficiency and made collaboration easier, with shareable and reusable workflows promoting consistency and sound data governance across workflow development teams.

“KNIME has become a trusted tool in our daily work.”Dora Šribar, Data Science & Technology Team Lead, NUVISAN

The digital team emphasized KNIME’s role in scaling their chemical data analytics capabilities without scaling complexity:

“We can now scale our analytics without scaling our caffeine intake. KNIME is flexible, reliable, and surprisingly fun to work with.”Dora Šribar, Data Science & Technology Team Lead, NUVISAN

Why KNIME?

From a technical standpoint, KNIME’s flexibility and seamless integration with established analytics ecosystems made it a natural fit for Nuvisan digital team. 

Many cheminformatics tools already have KNIME integrations, which allow for faster setup and smoother workflows. Being able to integrate existing models and scripts meant the digital team didn’t have to start over but could use KNIME to bring together everything they had already built.

What’s more, the ability to create clean, no-code interfaces and deploy models via Data Apps removed a major barrier for wider departmental adoption, allowing chemist colleagues to use those AI models without needing to code. 

Nuvisan chose KNIME because it is cost-effective, reliable, and highly customizable, with significant existing and growing capabilities in the cheminformatics space.

“KNIME has helped us simplify complex processes and grow our capabilities step by step.”Dora Šribar, Data Science & Technology Team Lead, NUVISAN

Learn more about KNIME Business Hub and how it can help your organization or schedule a demo with our customer care team to see how it works in practice.