Dr. Victor Reys is a 30-year-old Researcher at the Utrecht University , affiliated with the College of Science and the Biomolecular Sciences group. His work focuses on NMR Spectroscopy and the application of Bio-Chemo-Informatics tools to understand living systems. Expertise: Bioinformatics, Machine Learning, Cheminformatics Skills: Python, HTML, Bash, JavaScript His research bridges Chemistry and Biology , emphasizing computational approaches to study small compound-protein interactions and regulatory mechanisms in life sciences. He holds a PhD from the University of Montpellier and is dedicated to advancing integrative bioinformatics methodologies.
Francesca Grisoni serves as an Assistant Professor in the Department of Biomedical Engineering at Eindhoven University of Technology (TU/e), where she currently leads the Molecular Machine Learning team. She additionally holds appointments as an ICMS Core member and Associate Professor at EAISI (Eindhoven Artificial Intelligence Systems Institute), reflecting her cross-disciplinary role at the intersection of computational science and biomedical applications. Academic Background : Grisoni completed her Environmental Sciences degree and earned a Ph.D. in 2016 from the University of Milano-Bicocca, where her dissertation focused on interpretable machine learning for molecular property prediction. During doctoral studies, she conducted research at ETH Zurich's Department of Chemistry and Applied Biosciences and the U.S. EPA's National Center for Computational Toxicology. Ph.D., University of Milano-Bicocca, 2016 (Dissertation: Interpretable machine learning for molecular property prediction) Environmental Sciences, University of Milano-Bicocca Her research integrates artificial intelligence, chemistry, and biology to develop computational methods for drug discovery, emphasizing wet-lab experimental validation alongside algorithmic innovation. Key focus areas include overcoming activity cliffs in molecular machine learning, generative modeling for scaffold hopping, and AI-augmented decision-making in therapeutic development, with the ultimate goal of achieving 'better decisions faster' in drug discovery pipelines. Analysis of her recent 2025 publications reveals a concentrated trend toward chemical language models and generative deep learning frameworks, specifically addressing low-data drug discovery challenges through active learning and neural network architectures. These works bridge computer science with pharmacology, targeting bioactivity prediction, molecular representation, and enzyme design while maintaining strong ties to experimental validation. Scientific Awards : Lush Young Researcher Prize Early Career Award 2022 from the Dutch Royal Netherlands Academy of Arts and Sciences (KNAW) ERC Starting Grant (2022) Grants and Supervision : Dr. Grisoni secured the prestigious ERC Starting Grant in 2022 to advance her molecular machine learning research. Institutional records indicate she has supervised 7 students (as shown in TU/e's 'Supervised Work (7)' repository section), though specific names aren't provided in the source material. Her group maintains active industry collaborations, including past engagement with Bracco Pharmaceuticals. Laboratory and Team : The Molecular Machine Learning team operates under the ICMS and EAISI frameworks, merging computational AI development with experimental wet-lab validation. This collaborative unit focuses on fragment-based molecular design, chirality representation (evidenced by fragSMILES work), and high-throughput nanoparticle identification using machine learning, as highlighted in recent press coverage and datasets.
Dr. Ed E. Moret is an Associate Professor of Computational Medicinal Chemistry at Utrecht University, where he serves as Managing Director of the Utrecht Institute for Pharmaceutical Sciences. He is a member of the Departmental Executive Board and Chair of the Board of Examiners of the School of Pharmacy. His academic career spans over three decades with significant contributions to pharmaceutical sciences. Utrecht University, Utrecht Institute for Pharmaceutical Sciences School of Pharmacy, Department of Chemical Biology and Drug Discovery Managing Director since January 2010 Dr. Moret's educational background includes completing Gymnasium-b at Gymnasium Camphusianum in Gorinchem in 1979, followed by pharmacy studies at Utrecht University until 1988. He earned his PhD in 1993 with research on calculations and simulations of DNA-alkylating cytostatics under supervision of Prof. L.H.M. Janssen and Prof. J.P.A.E. Tollenaere. He also conducted postdoctoral research at the Scripps Research Institute with Prof. A.J. Olson. His primary research interests focus on molecular recognition, particularly in auto-immune diseases, with expertise spanning computational medicinal chemistry, computer-aided drug discovery, cheminformatics, and bioinformatics. Dr. Moret's work bridges the gap between theoretical calculations and experimental validation in drug design. His research portfolio demonstrates a consistent trajectory from fundamental molecular interactions to applied drug discovery, with particular emphasis on enzyme inhibitors, carbohydrate-protein interactions, and molecular recognition processes. Analysis of his publication record reveals a strong focus on structure-based drug design, with significant contributions to the development of inhibitors for enzymes like β-glucocerebrosidase, NNMT, and neuraminidase. His work spans multiple therapeutic areas including lysosomal storage disorders, cancer metabolism, and infectious diseases. The interdisciplinary nature of his research is evident in the integration of computational approaches with experimental validation across biochemistry, pharmacology, and medicinal chemistry. Teacher of the Year (awarded three times by Pharmacy students) Member of editorial boards for Medicines and Conceptuur journals Secretary of Board of FIGON (2016) Secretary of Raad voor de Farmaceutische Wetenschappen (2024) Member of Board of Stichting Farmaceutische Erfgoed (2024) Dr. Moret has been actively involved in educational innovation, developing and coordinating the master's programme Drug Innovation, the profile Drug Regulatory Sciences, and the Honours programme Pharmaceutical Sciences. He has taught courses for pharmacy, chemistry, UCU and medical sciences students, as well as PhD courses in bioinformatics and computer-aided drug discovery. His educational contributions include developing an inquiry-based elective course on drug discovery, for which he published educational research. He holds BKO and SKO teaching qualifications and participated in the Centre of Excellence in University Teaching program. As Managing Director of the Utrecht Institute for Pharmaceutical Sciences, Dr. Moret leads research initiatives across chemical biology, drug discovery, and pharmaceutical sciences. His leadership extends to multiple advisory and editorial roles within the pharmaceutical research community, reflecting his significant contributions to both academic and professional spheres of pharmaceutical sciences.
Paul Jennings is a Full Professor and Chair of Molecular and Computational Toxicology at the Vrije Universiteit Amsterdam (VU), Netherlands. He holds dual appointments in the Faculty of Science (Chemistry and Pharmaceutical Sciences Department) and AIMMS. His research focuses on advancing in vitro toxicology models, particularly for renal and hepatic systems, integrating omics technologies and computational approaches to understand chemical toxicity mechanisms. Jennings has pioneered the use of induced pluripotent stem cells (iPSCs) for developing patient-specific models to study nephrotoxicity and stress response pathways such as Nrf2, p53, and HIF-1α. He has led major EU projects like EUToxRisk and OpenRiskNet, advancing animal-free testing strategies aligned with Adverse Outcome Pathways (AOPs). Education: BSc (Pharmacology, UCD Dublin), PhD (Nephrotoxicity Testing, UCD Dublin), Habilitation (Epithelial Physiology, Innsbruck Medical University). Research Interests: Development of human-relevant in vitro models, systems toxicology, mitochondrial toxicity, xenobiotic metabolism, and translational biomarkers. His work emphasizes integrating omics data (transcriptomics, proteomics) with cheminformatics and computational models to predict chemical hazards. Grants & Projects: Principal Investigator for RISKHUNT3R, CHIAZMA, VHP4SAFETY. Collaborates on EU initiatives like In3 (animal-free nanomaterial safety) and StemBANCC (stem cell-based drug toxicity). Awards: None explicitly listed, though his leadership roles (Editor-in-Chief of Toxicology in Vitro, Vice President of NVT) highlight his professional standing. Labs/Teams: Molecular and Computational Toxicology Division at VU, collaborating with international teams on projects like OpenRiskNet (e-infrastructure for risk assessment) and EUToxRisk (mechanism-based toxicity testing).
Dr. Frederic Béen is an Assistant Professor at Vrije Universiteit Amsterdam, affiliated with the Chemistry for Environment & Health research group at the Amsterdam Institute for Environment and Health (A-LIFE) and the Faculty of Science. His work focuses on integrating environmental analytical chemistry with data science, particularly in developing suspect/non-target screening methods using high-resolution mass spectrometry (HRMS) to monitor environmental contaminants. Key research areas include wastewater-based epidemiology (WBE), microplastic analysis, and machine learning applications in environmental data analysis. Frederic teaches courses such as 'Project Sustainable Ecosystems' and contributes to the UN Sustainable Development Goals, particularly in environmental protection and public health. His research emphasizes optimizing chromatography (LC/GC) and HRMS techniques, alongside cheminformatics tools like machine learning, to address contaminants' sources, fate, and impacts on humans and ecosystems. His recent publications span wastewater epidemiology, plastic particle quantification, and interdisciplinary collaborations to bridge research and policy. He has 23 total research outputs and actively collaborates internationally.
Kas Houthuijs is a Researcher at the Faculty of Science, Department of Chemistry for Environment & Health at Vrije Universiteit Amsterdam. His research focuses on spectroscopic methods, glycosylation mechanisms, and environmental analysis. He leads collaborations involving advanced mass spectrometry instrumentation like the FELIX facility. Key interests include microplastic detection in biological systems, infrared ion spectroscopy for metabolite identification, and machine learning applications in chemical analysis. Research Interests: Spectroscopic techniques (FTICR MS, IRMPD spectroscopy) Glycosylation reaction mechanisms Environmental pollutant analysis (microplastics, occupational exposure) Development of AI-driven spectral analysis tools Media Contributions: Panelist for documentary 'Plastic People' (August 2024) Radio interview discussing plastic pollution impacts (August 2024) Labs/Teams: Active in the FELIX facility for infrared ion spectroscopy research, collaborating with groups in analytical chemistry and metabolomics.
Dr. Daniel Probst is an Assistant Professor at Wageningen University & Research (WUR), where he leads research in machine learning applied to interdisciplinary problems at the intersection of chemistry and biology. His work focuses on scalable methods for data visualization and analysis, with contributions to drug discovery, molecular modeling, and cheminformatics. He holds a PhD in Chemistry and Molecular Sciences (2020) from the University of Bern, under Prof. Jean-Louis Reymond, and completed postdoctoral research with Prof. Pierre Vandergheynst at École Polytechnique Fédérale de Lausanne (EPFL), followed by a two-year tenure at IBM Research in biocatalysis. He is a recipient of the 2022 Sandmeyer Award for contributions to computational chemistry. Education : BSc in Computer Science (2013), Bern University of Applied Sciences MSc in Bioinformatics & Computational Biology (2016), University of Bern PhD in Chemistry & Molecular Sciences (2020), University of Bern Research Interests : Dr. Probst develops machine learning frameworks for molecular representation learning, generative modeling of protein conformations, and large-scale chemical space exploration. His methods address challenges in drug discovery, enzymatic reaction prediction, and sustainable biocatalysis. He emphasizes ethical AI practices and open science. Awards : Sandmeyer Award 2022 (Recognized for contributions to digital chemistry via language models) Teaching & Availability : Teaches courses on machine learning, data visualization, and bioinformatics research practice at WUR. Office hours are available daily at Radix Westvleugel (Wageningen), with contact details at Droevendaalsesteeg 1. Labs & Teams : Heads the Probst Lab (probstlab.science), focused on computational tools for chemistry and biology.
Dr. E.E. (Ed) Moret is an Associate Professor of Computational Medicinal Chemistry at Utrecht University, affiliated with the School of Pharmacy and Department of Chemical Biology and Drug Discovery. He also serves as Managing Director of the Utrecht Institute for Pharmaceutical Sciences and holds leadership roles in academic governance, including membership on the Departmental Executive Board and Chair of the School of Pharmacy's Examination Board. Education: Completed pharmacy studies at Utrecht University (1988), PhD in 1993 under Professors L.H.M. Janssen and J.P.A.E. Tollenaere. Conducted postdoctoral research at the Scripps Research Institute (La Jolla, CA, USA) focusing on molecular recognition in antibodies via computational docking. Research Interests: Computational medicinal chemistry, cheminformatics, bioinformatics, ligand-protein docking, and drug discovery, particularly in autoimmune diseases and molecular recognition. His work integrates bioinformatics with pharmaceutical sciences, contributing to drug innovation and molecular modeling. Teaching and Awards: Awarded BKO (1998) and SKO (2008) teaching qualifications, 'Teacher of the Year' three times by Pharmacy students. Developed master's programs like Drug Innovation and Drug Regulatory Sciences. Active in educational leadership since 2001. Publications: Over 46 peer-reviewed articles, including studies on enzyme inhibitors, drug design, and synthetic sugar analogs. Notable contributions in Glycobiology , Journal of Medicinal Chemistry , and MedChemComm . External Roles: Editorial board member of Conceptuur (2004), member of NWO committees (since 1999), and secretary of Raad voor de Farmaceutische Wetenschappen (2024). Involved in national and international academic organizations like FIGON and Stichting Farmaceutische Erfgoed.
