Young Scientist Association
of the Medical University of Vienna

Gerhard Ecker

University of Vienna, Faculty of Life Sciences, Pharmacoinformatics, Austria

Gerhard Ecker heads the Pharmacoinformatics Research Group at the Department of Medicinal Chemistry, University of Vienna. He also coordinates the research focus “Computational Life Sciences” of the Faculty of Life Sciences. He studied pharmacy and received his doctorate in natural sciences form the University of Vienna under the supervision of Wilhelm Fleischhacker and Christian Noe. After his post-doctoral training at the group of J. Seydel in Borstel (Germany) he was appointed associate professor for medicinal chemistry at the University of Vienna in 1998 and full professor for pharmacoinformatics in 2009. He has published more than 90 articles related to SAR and QSAR studies on P-glycoprotein and his main scientific interests include pharmacoinformatic approaches to target drug efflux pumps, in silico high throughput screening methods for promiscuous targets and antitargets, and non-linear methods in drug design. He is currently vice-president of the Austrian Pharmaceutical Society and President of the European Federation for Medicinal Chemistry. From Oct 2009 on he also coordinates the EUROPIN PhD Programme in Pharmacoinformatics.

Computational Drug Design- Where we are and where to go?

Gerhard F. Ecker

Pharmacoinformatics Research Group, Department for Medicinal Chemistry, University of Vienna; Althanstrasse 14, 1090 Wien, Austria; Gerhard.f.ecker@ich-will-keinen-spamunivie.ac.at

The discovery and development of new, safe drugs is very costly and the rate of failure of drug candidates in late phase clinical studies is high. Establishing new in silico techniques which improve the predictability of bioavailability and safety as early as possible in the drug discovery and development process is thus of major importance to overcome this problem and to improve research and development in Pharmacy. Furthermore, with the increasing knowledge provided by systems biology it became evident that drug efficacy, specificity and safety have to be treated on a systems level rather than on single targets. Cancer, metabolic syndrome and CNS-diseases are just a few examples where the consideration of the interplay of regulatory networks, pharmacological targets, off-pharmacology, and bioavailability is mandatory for successful development of new, safe medicines.

Within the talk current in silico concepts and methods for approaching the above mentioned challenges will be presented. These include pharmacophore-based in silico profiling, scaffold-hopping, ADMET prediction, and the use of artificial neural networks for identification of new lead compounds.