MoVIZ: Interpretable chemical grouping using an automated KNIME workflow
Analyzing large chemical datasets to identify patterns and categorize chemicals into meaningful groups is essential for advancing chemical safety and developing innovative testing methods. Chemical grouping involves organizing chemicals based on shared characteristics, such as physicochemical properties, biological activity, or intended uses. However, many existing tools for chemical grouping require advanced programming knowledge or expensive commercial software, making them inaccessible to many users.
To address these challenges, NICEATM developed MoVIZ, a user-friendly and automated pipeline of workflows using KNIME, a free and open-source data analytics platform (Moreira-Filho et al. 2024). MoVIZ tools include a chemical grouping workflow that guides users through complex tasks, such as calculating molecular descriptors, grouping chemicals based on structural and biological similarities, and applying machine learning techniques to identify patterns. It thus provides a comprehensive, no-code solution for chemical grouping and visualization. This workflow includes tools for calculating molecular properties, selecting important features, reducing data complexity, and applying machine learning methods (both supervised and unsupervised) to group chemicals effectively. Additionally, the workflow can generate interactive visualizations and natural language summaries to explain why specific groupings were made, making the results clear and interpretable. A case study using a dataset of over 2,200 chemicals tested for eye irritation successfully identified clusters of irritants and nonirritants and highlighted the molecular features driving these effects. To further demonstrate MoVIZ’s capabilities, developers applied the workflow to a dataset focused on eye irritation and corrosion, highlighting its effectiveness in categorizing chemicals and identifying key molecular properties for each group.
Designed for accessibility, MoVIZ workflows can be applied seamlessly on both the KNIME desktop application and the KNIME Server WebPortal, functioning as an interactive web application with guided steps. MoVIZ tools enable a broad range of researchers, regulators, and industry professionals to apply modern computational toxicology methods. This supports more efficient chemical prioritization, safer product design, and reduced reliance on animal models, aligning with global efforts to modernize safety assessment practices. Such innovative workflows empower users without coding expertise to perform advanced chemical analyses, democratizing access to powerful data analysis tools. MoVIZ represents a significant step forward in enabling efficient, transparent, and reproducible chemical grouping, supporting regulatory decision-making and chemical safety assessments.