MOTIVATION: Graph neural network (GNN) models have emerged in many fields and notably for biological networks constituted by genes or proteins and their interactions. The majority of enrichment study methods apply over-representation analysis and gene/protein set scores according to the existing overlap between pathways. Such methods neglect knowledges coming from the interactions between the gene/protein sets. Here, we introduce a novel GNN-based enrichment analysis method called GNNenrich. GNNenrich, through multiple levels of embedding that integrate protein sequence properties and interactions network, establishes functional relationship to support biological interpretation. RESULTS: GNNenrich have been tested and compared to over-representation analysis technique (g:Profiler) and graph-based method (EnrichNet). It demonstrates the capacity to reproduce results provided by others approaches and offers new perspectives for interpretation, returning relevant results supported by protein-protein interactions (PPIs). AVAILABILITY AND IMPLEMENTATION: Source code is available at https://gitlab.com/cnrgh/gnn-enrich/gnn-enrich-article-demo.

MOTIVATION: Developing a robust and performant data analysis workflow that integrates all necessary components whilst still being able to scale over multiple compute nodes is a challenging task. We introduce a generic method based on the microservice architecture, where software tools are encapsulated as Docker containers that can be connected into scientific workflows and executed using the Kubernetes container orchestrator. RESULTS: We developed a Virtual Research Environment (VRE) which facilitates rapid integration of new tools and developing scalable and interoperable workflows for performing metabolomics data analysis. The environment can be launched on-demand on cloud resources and desktop computers. IT-expertise requirements on the user side are kept to a minimum, and workflows can be re-used effortlessly by any novice user. We validate our method in the field of metabolomics on two mass spectrometry, one nuclear magnetic resonance spectroscopy and one fluxomics study. We showed that the method scales dynamically with increasing availability of computational resources. We demonstrated that the method facilitates interoperability using integration of the major software suites resulting in a turn-key workflow encompassing all steps for mass-spectrometry-based metabolomics including preprocessing, statistics and identification. Microservices is a generic methodology that can serve any scientific discipline and opens up for new types of large-scale integrative science. AVAILABILITY AND IMPLEMENTATION: The PhenoMeNal consortium maintains a web portal (https://portal.phenomenal-h2020.eu) providing a GUI for launching the Virtual Research Environment. The GitHub repository https://github.com/phnmnl/ hosts the source code of all projects. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.