Welcome to the Pharmacoinformatics Research Group


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 systems for transporters and ion channels. 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 and for toxicity prediction, thereby leveraging integrated life science data as provided by the Open PHACTS Discovery Platform. 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


This consortium meeting was special in so many ways that we want to send a big "thank you" to the organisers. For example they did not want to miss...


She did it! Just yesterday Jennifer Hemmerich brilliantly defended her Doctoral Thesis entitled "Deep learning for toxicity prediction" -...


In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways


"The great strength of repurposing is the time factor" has been published in the uni:view magazine of the University of Vienna and is featured on the...


Our contributions for the ACS Meeting in Philadelphia are now online. Please have a look at our posters, each including a short video pitch.


The MedChemTrain doctoral program is organizing the first MedChemTrain e-School! This e-School will take place from 27th to 29th of April 2020,...