Pharmacoinformatics Research Group
Following a holistic pharmacoinformatic approach we combine multi-dimensional annotation, structural modelling of proteins, structure-based drug design, chemometric and in silico chemogenomic methods, statistical modelling 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. Research activities are complemented by strong educational activities, especially by coordinating the European PhD Programme in Pharmacoinformatics.
Montanari F, Cseke A, Wlcek K, Ecker GF: "Virtual Screening of DrugBank Reveals Two Drugs as New BCRP Inhibitors", J Biomol Screen, 8 Jul 2016 view online
Zdrazil B, Hellsberg E, Viereck M, Ecker GF: "From linked open data to molecular interaction: studying selectivity trends for ligands of the human serotonin and dopamine transporter", MedChemComm, 07 Jul 2016 view online
Latest Book Chapter
Edgar Jacoby*, Kamal Azzaoui, Stefan Senger, Emiliano Cuadrado Rodríguez, Mabel Loza, Barbara Zdrazil, Marta Pinto, Antony J. Williams, Victor de la Torre, Jordi Mestres, Olivier Taboureau, Matthias Rarey, Gerhard F. Ecker. Scientific requirements for the next generation semantic web-based chemogenomics and systems chemical biology molecular information system OPS, Computational Chemogenomics, 2013, December 3, Edgar Jacoby (Ed.), Pan Stanford Publishing
Available from: www.crcpress.com/product/isbn/9789814411394
Current Projects and Activities
See "Projects"-section on the left for detailed information.
|The Open PHACTS consortium, funded by the Innovative Medicines Initiative (IMI), will reduce the barriers to drug discovery by applying semantic technologies to available data resources, creating an Open Pharmacological Space.|
|Integrating bioinformatics and chemoinformatics approaches for the development of expert systems allowing the in silico prediction of toxicities.|
K4DD - Kinetics for Drug Discovery
|EU-ToxRisk - An Integrated European 'Flagship' Program Driving Mechanism-based Toxicity Testing and Risk Assessment for the 21st Century|
Transmembrane Transporters in Health and Disease – Sonderforschungsbereich (research cluster) funded by the Austrian Science Fund.
|Molecular Drug Targets – a PhD/doctoral program in pharmaceutical sciences, funded by the Austrian Science Fund.|
|EUROPIN – A European Pharmacoinformatics Initiative: Developing a European PhD curriculum in Pharmacoinformatics|
Univ.-Prof. Dr. Gerhard F. Ecker
Department für Pharmazeutische Chemie
T: +43-1-4277-551 10