Mission Statement

Following a holistic pharmacoinformatic approach we combine structural modeling of proteins, structure-based drug design, chemometric and in silico chemogenomic methods, statistical modeling and machine learning approaches to develop predictive computational tools for drug discovery and development. Hereby, the main focus of our work comprise interaction of ligands with transmembrane transport proteins and prediction of toxicity. The validation and optimisation of the obtained in silico models by strong links to experimental groups is an integral part of these activities.

Furthermore, we aim at developing tools for in vitro to in vivo translation in the area of adverse drug event prediction, thereby leveraging integrated life science data. Research activities are complemented by strong educational activities, outlined in the doctoral program MolTag and in EUROPIN, a European PhD Program in Pharmacoinformatics.

Latest News

News
 

with Bob van de Water, Mirjam Luijten, Andrew White & Matteo Piumatti. Thank you all for the great opportunity and amazing discussions on...

Publication
 

Here, a new approach is introduced, where the impact of compounds on target, interactome and pathways levels are being used for the representation of...

News
 

Translational Quantitative Systems Toxicology (TransQST) project outcomes have been included in a final booklet entitled “Advances in Quantitative...

News
 

The 17th and final eTRANSAFE Consortium Meeting took place in Sitges, Barcelona on 22-24 of February 2023. The event was open to the wider scientific...

News
 

This event saw ~100 consortium attendees discussing the project's progress and preliminary outcomes of the "ASPA" NGRA workflow (“ASPIS Safety...

Publication
 

Accepted shortly after Valentine's Day, this publication of our dear colleague Sergey together with his colleague and wife Ekaterina was published...