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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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, combining...


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 phenotypic screening...


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

Forschungsnewsletter April 2016

The transmembrane ABC transporters P-glycoprotein (P-gp) and breast cancer resistance protein (BCRP) are widely recognized for their role in cancer multidrug resistance and absorption and...


The human ATP binding cassette transporters Breast Cancer Resistance Protein (BCRP) and Multidrug Resistance Protein 1 (P-gp) are co-expressed in many tissues and barriers, especially at the...

Book Chapter

Computational Chemogenomics, Pan Stanford Publishing

ISBN: 9789814411394

This book focuses on applications of compound library design and virtual screening to expand the bioactive chemical...

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