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

Event
 

The summer school especially focuses on students and professionals who have a clear interest in learning the basics as well as latest developments in Pharmacoinformatics. This year the...

Publication
 

Chemical compound bioactivity and related data are nowadays easily available from open data sources and the open medicinal chemistry literature for many transmembrane proteins. Computational...

Publication
 

Hyperbilirubinemia is a pathological condition of excessive accumulation of conjugated or unconjugated bilirubin in blood. It has been associated with neurotoxicity and non-neural organ...

News
 

TransQST - We will be working on this new project funded by the Innovative Medicine Initiative (IMI2) starting in 2017. It's an european collaborative together with 21 partners from all...

Publication
 

With the public availability of large data sources such as ChEMBLdb and the Open PHACTS Discovery Platform, retrieval of data sets for certain protein targets of interest with consistent...

News
 

Dr. Barbara Zdrazil recently received funding for a new FWF stand-alone project "Elucidating hepatic OATP-ligand interactions and selectivity" (P 29712).