How NUVISAN Scaled Drug Discovery Analytics with KNIME

Challenge: Building Scalable Data Infrastructure from Scratch Post-Acquisition

When NUVISAN acquired its Life Science Chemistry department, the team faced a blank slate in terms of IT infrastructure. They had no existing cheminformatics framework and needed to rapidly create a scalable, maintainable system capable of handling a high-volume of complex chemical data.

Nuvisan also faced the challenge of integrating existing AI models developed in Python into IT infrastructure so they could make these models accessible tools to lab scientists without coding expertise. 

They also faced the challenge of generating consistent, client-ready reports in a streamlined way so projects could move ahead faster.>

Solution: Deploying Python-based Cheminformatics AI Models with KNIME Data Apps

NUVISAN turned to KNIME to meet these needs. The team created a suite of cheminformatics workflows to: 

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

NUVISAN made their Python-based AI models available through a custom-built internal Data Apps Portal. This no-code interface empowered lab scientists to run workflows, review outputs, and export data for further analysis, removing the need for coding knowledge. Regular onboarding and detailed documentation helped ensure adoption 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 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 also integrated BIRT reporting for generating client-ready PowerPoint reports — saving time and effort. While the learning curve was steep at first, the team now benefits from highly customizable and consistent reporting tools that support clearer communication with clients and speed up that process.

KNIME workflows deployed via API endpoints

To streamline operations further, many of NUVISAN’s most-used 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, effectively halving the time required for 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 became a central piece of NUVISAN’s lab automation efforts. By replacing manual processes like Excel macros and email coordination with guided KNIME apps, the team accelerated workflows and reduced error rates., and cut processing time by over 90%, saving dozens of hours each month.

Results: Significant Time Savings and Improved Collaboration

KNIME has saved the Nuvisan team over 140 hours annually in lab data automation alone. The workflows not only streamlined internal processes but also improved the quality and consistency of client communications.

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

KNIME Business Hub simplified collaboration by allowing workflows to easily be shared and reused across teams, ensuring consistency and data governance.

The team emphasized KNIME’s role in scaling their 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 native support for Python and R made it a natural fit for NUVISAN. 

Many cheminformatics tools in KNIME already have KNIME integrations, which allows for faster setup and smoother workflows. Being able to integrate existing Python models and R scripts meant the team didn’t have to start all over, but could use KNIME to integrate 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 everyone on the team to use those AI models without needing to code. 

NUVISAN chose KNIME because it is a cost-effective, low-risk, 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—even without a team of dedicated developers."  – Dora Šribar, Data Science & Technology Team Lead, NUVISAN

“KNIME has helped us simplify complex processes and grow our capabilities step by step—even without a team of dedicated developers.”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.