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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Book Chapter
 

The Open PHACTS Discovery Platform integrates several public databases, which can be of interest when annotating the results of a phenotypic screening campaign. Workflow tools provide...

Publication
 

of Heat shock protein 90 (Hsp90) Inhibitors. Residence time - and more recently - the association rate constant kon are increasingly acknowledged as important parameters for in vivo efficacy...

Publication
 

using unsupervised Consensus Self-Organizing Maps - ATP binding cassette (ABC) transporters play a pivotal role in drug elimination, particularly on several types of cancer in which these...

Publication
 

of the Large Neutral Amino Acid Transporter 1, LAT1 - The large neutral amino acid transporter 1 (LAT1, or SLC7A5) is a sodium- and pH-independent transporter, which supplies essential amino...

Event
 

Alžběta, Eva and Florentina have been representing the pharmaceutical sciences at the Night of Research on campus. This years event was promoting the slogan "Stage free for the next...

News
 

The American Chemical Society (ACS) awarded Jana with a CINF Scholarship for Scientific Excellence which is designed to reward graduate and postdoctoral students in chemical information and...

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