Ao.Univ.-Prof. Dr. Gerhard Ecker
Department of Medicinal ChemistryTel: +431-4277-55110; Fax: -9551; E-mail: gerhard.f.ecker@univie.ac.at
Emerging Field Pharmacoinformatics
Dr. Dominik Kaiser, Postdoc
Dominik is working on artificial neural networks in drug design. He uses both feedforward backpropagation networks and self-organising maps for regression and classification problems. Currently he is working on methods for in silico screening of large compound libraries.
Phone: +43-1-4277-55111; E-mail: dominik.kaiser@univie.ac.at
Mag.pharm. Dr. Barbara Zdrazil, PostDoc
Barbara is exploring the possible applications of the SIBAR-approach. She is using our in-house data set of 420 P-gp inhibitors to establish predictive models based on similarity measures. She is also interested in exploring new type of descriptors such as MiPhak and MIPSim on promiscuous targets.
Phone: +43-1-4277-55111; E-mail: barbara.zdrazil@univie.ac.at
Khac-Minh Thai, MSc, PhD student
Minh is working on models for predicting activity on the hERG potassium channel. He is using both ligand based design methods such as BQSAR and self organising maps as well as structure based methods. In addition, together with Prof. Hering we are also exploring the structural basis of trapped/non-trapped compounds.
Phone: +43-1-4277-55111; E-mail: khac-minh.thai@univie.ac.at
Mag.pharm. Michael Demel, PhD student
Michael is working on predicting P-glycoprotein substrates using linear and non-linear classification methods. In addition he is working on homology models of P-gp in order to use them for docking studies.
Phone: +43-1-4277-55111; E-mail: michael.demel@univie.ac.at
Mag.pharm. Rita Schwaha, PhD student
Rita is developing a 3D-SIBAR approach. Starting from the results of Barbara she is using 3D-shape similarities to establish predictive models for P-glycoprotein ligands. 3D-similarities will be calculated using several different approaches, such as MIMIC, MipSim, SurFlex, 3D-autocorrelation and VSA descriptors
Phone: +43-1-4277-55111; E-mail: rita.schwaha@univie.ac.at
Lars Richter, Diploma Student
Lars is developing a new scoring function based on biochemical data. This should enable to include biological information into the docking process. This project is pursued in cooperation with the group of Prof. Sighart, who provided us with homology models of the GABA-A receptor and labeling data with NCS-modified ligands.
Phone: +43-1-4277-55111
