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.
Digles D, Zdrazil B, Neefs JM, Van Vlijmen H, Herhaus C, Caracoti A, Brea J, Roibás B, Loza MI, Queralt-Rosinach N, Furlong LI, Gaulton A, Bartek L, Senger S, Chichester C, Engkvist O, Evelo CT, Franklin NI, Marren D, Ecker GF, Jacoby E: "Open PHACTS Computational Protocols for in silicio Target Validation of Cellular Phentoypic Screens: Knowing the Knowns", MedChemComm, 11 May 2016 view online
Schwarz T, Montanari F, Cseke A, Wlcek K, Visvader L, Palme S, Chiba P, Kuchler K, Urban E, Ecker GF: "Subtle Structural Differences Trigger Inhibitory Activity of Propafenone Analogues at the Two Polyspecific ABC Transporters: P-Glycoprotein (P-gp) and Breast Cancer Resistance Protein (BCRP)", ChemMedChem, 10 March 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