
This session is led by four researchers involved in the development of toxicodynamics-focused tools within the VHP4Safety project. They bring complementary expertise in bioinformatics, computational modelling, and predictive toxicology.
Marvin Martens is a postdoctoral researcher at Maastricht University with a background in biomedical sciences and bioinformatics. His PhD focused on the integration of Adverse Outcome Pathways (AOPs), data FAIRification, semantic web technologies, and transcriptomic analysis. Within the VHP4Safety project, Marvin develops molecular AOP workflows and services and contributes to international toxicology efforts, including the ELIXIR Toxicology Community and EFSA’s TXG-MAP project.
David Poole is a postdoctoral researcher at Vrije Universiteit Amsterdam with expertise in computational chemistry and predictive toxicology. In VHP4Safety, he has developed docking-based models to predict molecular initiating events (MIEs), including those related to MCT8-mediated fetal thyroid disruption. He also implemented cytochrome P450 models for hazard identification and developed a displacement docking strategy for metalloenzyme targets, supporting animal-free safety assessment.
Linde Schoenmaker is a PhD researcher at Leiden University in the Computational Drug Discovery group. Her work in VHP4Safety focuses on various aspects of bioactivity modelling, from natural language processing-based data curation of public datasets to mixing-and-matching molecules for more efficient free-energy calculation networks.
Filippo Di Tillio is a PhD candidate at the Leiden Academic Centre for Drug Research, where he develops quantitative AOP (qAOP) models that link molecular perturbations to adverse outcomes using mathematical modelling and omics data. He recently published a differential equation–based qAOP framework.
Together, the speakers offer a broad range of expertise in modelling, prediction, and mechanistic toxicology, aligned with the VHP4Safety vision of in silico, animal-free chemical safety assessment.
OpenTox Summer School 2025
In Silico Toxicodynamics with VHP4Safety Services
Toxicodynamics refers to the interaction of chemicals with biological systems leading to adverse outcomes. It is essential for modern, mechanism-based chemical safety assessment and plays a key role in the development of alternatives to animal testing. The VHP4Safety project consortium is developing a range of in silico tools that allow the quantification and modeling of toxicological effects. These tools cover a wide variety of approaches, including QSAR models, molecular docking, quantitative Adverse Outcome Pathways (qAOPs), and transcriptome-based quantification of Key Events (KEs). This session offers an overview and practical introduction to VHP4Safety services that support toxicodynamic assessments. Participants will gain insight into how these tools can be used to address specific regulatory and research questions related to chemical safety. Following a general introduction to the project and a selection of services, the session will include guided demonstrations and/or hands on exercises of these services. These demonstrations will include predicting chemical potency for Molecular Initiating Event activation using QSARs, predicting molecular interactions using docking, and applying qAOP models. Where applicable, participants will explore how these services can be used via user interfaces or how they can be accessed programmatically from coding environments. By the end of the session, participants will have a broad overview of toxicodynamics-focused services developed in VHP4Safety and understand how to apply them in support of mechanistic, data-driven chemical safety evaluation.