Easy-MODA: Simplifying standardised registration of scientific simulation workflows through MODA template guidelines
Panagiotis D Kolokathis1,2, Nikolaos K Sidiropoulos1,2, Dimitrios Zouraris2,3
1NovaMechanics MIKE, Piraeus 18545, Greece.
Computational and Structural Biotechnology Journal
|November 18, 2024
Summary
A new tool, Easy-MODA, simplifies the creation and sharing of Modelling Data (MODA) documentation for materials simulations. This enhances model transparency, reproducibility, and compliance with FAIR data principles, boosting regulatory trust.
Area of Science:
- Materials Science and Computational Modelling
- Nanoinformatics and Cheminformatics
- Scientific Data Management and FAIR Principles
Background:
- Modelling Data (MODA) guidelines aim to standardize metadata for materials simulations, similar to Quantitative Structure-Activity Relationship (QSAR) model report forms (QMRF).
- Existing MODA guidelines are underutilized due to a lack of user-friendly tools for automated creation, sharing, and storage.
- Improved documentation is crucial for regulatory acceptance of complex predictive models, addressing concerns about validation and hardware/software dependency.
Purpose of the Study:
- To address the underutilization of MODA guidelines by developing a simplified procedure and an online tool.
- To enhance the creation, sharing, and storage of MODA documentation for physics-based and data-based models.
- To improve the Findability, Accessibility, Interoperability, and Reusability (FAIR) of nanoinformatics models and their data.
Main Methods:
- Development of Easy-MODA, a web-based tool integrated into the Enalos Cloud Platform.
- Streamlining the creation of MODA documentation for complex, multi-model workflows.
- Facilitating the registration of MODA workflows and documentation in a database.
Main Results:
- Easy-MODA simplifies the generation of detailed MODA documentation, even for intricate simulation workflows.
- The tool enhances the Findability and Reusability of simulation protocols and data.
- A case study on nanotoxicity evaluation demonstrated the tool's effectiveness in integrating complex methodologies and improving FAIRness.
Conclusions:
- Easy-MODA significantly improves the documentation and FAIRness of scientific simulations in materials modelling.
- The tool fosters better communication, interoperability, and reproducibility in multiscale modelling.
- Enhanced documentation through Easy-MODA increases trust and facilitates regulatory uptake of predictive models.
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