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

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...

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

Publication
 

The breast cancer resistance protein (BCRP) is an ABC transporter playing a crucial role in the pharmacokinetics of drugs. The early identification of substrates and...

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Retrieval of congeneric and consistent SAR data sets for protein targets of interest is still a laborious task to do if no appropriate in-house data set is available. However,...

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Phenotypic screening is in a renaissance phase and is expected by many academic and industry leaders to accelerate the discovery of new drugs for new biology. Given that...

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Die Suche nach neuen Medikamenten ist ein kostspieliges, langwieriges Unterfangen. Mit Open PHACTS gibt es nun eine innovative Plattform, die von Universitäten und...

Forschungsnewsletter April 2016