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

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Publication
 

A considerable number of approved drugs show non-equilibrium binding characteristics, emphasizing the potential role of drug residence times for in vivo...

News
 

The Vienna LiverTox Workspace allows computing probabilities for a compound to be a substrate or an inhibitor of a considerable number of liver transporters as...

News
 

In addition, two more colleagues were awarded at the 50th Scientific Training Week for Pharmacists: Stefanie won 4th place and Sophia got a book for her...

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...

Publication
 

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

Publication
 

Hyperbilirubinemia is a pathological condition of excessive accumulation of conjugated or unconjugated bilirubin in blood. It has been associated with...

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