Univ.-Prof. Mag. Dr. Gerhard Ecker
T: +43-1-4277-55110
M: +43-664-60277-55110


Eichsteininger, J, Kirisits, K, Smöch, C, Stadlbauer, C, Nguyen, CH, Jäger, W, Özmen, A, Ecker, G, Krupitza, G & Krenn, L 2019, 'Structural insight into the in vitro anti-intravasative properties of flavonoids', Scientia Pharmaceutica, vol. 87, no. 3, 23. https://doi.org/10.3390/scipharm87030023

Girardi, E, César-Razquin, A, Papakostas, K, Lindinger, S, Konecka, J, Hemmerich, J, Kickinger, S, Kartnig, F, Ingles-Prieto, A, Fiume, G, Ringler, A, Lardeau, C-H, Kandasamy, RK, Kubicek, S, Ecker, GF & Superti-Furga, G 2019, A widespread role for SLC transmembrane transporters in resistance to cytotoxic drugs.. https://doi.org/10.1101/726539



Niello, M, Cintulova, D, Hellsberg, E, Jäntsch, K, Holy, M, Ayatollahi, LH, Cozzi, NV, Freissmuth, M, Sandtner, W, Ecker, GF, Mihovilovic, MD & Sitte, HH 2019, 'para-Trifluoromethyl-methcathinone is an allosteric modulator of the serotonin transporter', Neuropharmacology. https://doi.org/10.1016/j.neuropharm.2019.04.021
E-pub ahead of print



Schuetz, DA, Bernetti, M, Bertazzo, M, Musil, D, Eggenweiler, HM, Recanatini, M, Masetti, M, Ecker, GF & Cavalli, A 2019, 'Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics', Journal of Chemical Information and Modeling, vol. 59, no. 1, pp. 535-549. https://doi.org/10.1021/acs.jcim.8b00614


Jain, S & Ecker, GF 2019, In silico approaches to predict drug-transporter interaction profiles: Data mining, model generation, and link to cholestasis. in Methods in Molecular Biology. Methods in Molecular Biology, vol. 1981, Humana Press, Inc., pp. 383-396. https://doi.org/10.1007/978-1-4939-9420-5_26

Kickinger, S, Hellsberg, E, Jain, S & Ecker, GF 2019, Linked open data: Ligand-transporter interaction profiling and beyond. in Methods in Pharmacology and Toxicology. Methods in Pharmacology and Toxicology, Humana Press, Inc., pp. 405-417. https://doi.org/10.1007/7653_2018_13

Hemmerich, J, Asilar, E & Ecker, GF 2019, Conformational Oversampling as Data Augmentation for Molecules. in IV Tetko (ed.), Artificial Neural Networks and Machine Learning – ICANN 2019: 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17–19, 2019, Proceedings. Lecture Notes in Computer Science, vol. 11731, Springer, Cham, pp. 788-792. https://doi.org/10.1007/978-3-030-30493-5_74







In silico Toxicology - from prediction of transporter interaction profiles to toxicological read across and beyond

Gerhard Ecker (Speaker)
20 May 2019

Activity: Talks and presentationsTalk or oral contributionScience to Science


The OMICS approach - the buzz that makes the world go round

Gerhard Ecker (Speaker)
27 Mar 2019

Activity: Talks and presentationsTalk or oral contributionScience to Science


Upsampling of Molecules to create datasets large enough for Deep learning in toxicity prediction

Jennifer Hemmerich (Speaker), Ece Asilar (Contributor), Gerhard Ecker (Contributor)
12 Nov 2018

Activity: Talks and presentationsTalk or oral contributionScience to Science


DEEPHUNT: HEPATOTOXICITY USING NEURAL NETWORKS.

Ece Asilar (Speaker), Jennifer Hemmerich (Contributor), Gerhard Ecker (Contributor)
20 Sep 2018

Activity: Talks and presentationsTalk or oral contributionScience to Science


Exploring the use of neural networks for prediction of toxicities

Jennifer Hemmerich (Speaker), Ece Asilar (Contributor), Gerhard Ecker (Contributor)
21 Jul 2018

Activity: Talks and presentationsTalk or oral contributionScience to Science


Predicting ligand residence time - it's all about how long you stay

Gerhard Ecker (Speaker)
4 Jul 2018

Activity: Talks and presentationsTalk or oral contributionScience to Science


Leveraging integrated life science data – the power of workflows

Gerhard Ecker (Speaker)
19 Mar 2018

Activity: Talks and presentationsTalk or oral contributionScience to Science


In silico Toxicology - from prediction of transporter interaction profiles to toxicological read across and beyond

Gerhard Ecker (Invited speaker)
13 Mar 2018

Activity: Talks and presentationsTalk or oral contributionScience to Science


Linking open data - from transporter interaction profiles to toxicity prediction

Gerhard Ecker (Invited speaker)
20 Sep 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Predicting drug residence time - its all about how long you stay

Gerhard Ecker (Invited speaker)
18 Sep 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Open PHACTS - Exploiting semantically integrated life science data for transporter profiling

Gerhard Ecker (Invited speaker)
7 Aug 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Leveraging linked open data - from transporter interaction profiling to toxicity prediction and beyond

Gerhard Ecker (Invited speaker)
23 May 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Innovative Medicines Initiative - From semantic data integration to risk assessment

Gerhard Ecker (Invited speaker)
5 Apr 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Leveraging open data for development of ABC-transporter inhibitors

Gerhard Ecker (Invited speaker)
27 Mar 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Leveraging linked open data - from transporter profiling to toxicity prediction and beyond

Gerhard Ecker (Invited speaker)
21 Mar 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Leveraging linked open data - from transporter interaction profiling to toxicity prediction and beyond

Gerhard Ecker (Invited speaker)
15 Mar 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Exploiting semantically integrated life science data - from transporter profiling to toxicity prediction

Gerhard Ecker (Invited speaker)
9 Feb 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


The power of open data - linking transporter interaction profiles to in vivo toxicity

Gerhard Ecker (Invited speaker)
3 Feb 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Leveraging linked open data - from transporter interaction profiles to toxicity prediction

Gerhard Ecker (Invited speaker)
19 Jan 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Open Innovation in the Age of Big Data

Gerhard Ecker (Invited speaker)
17 Nov 2016

Activity: Talks and presentationsTalk or oral contributionOther


Exploiting Linked Open Data - the Power of Workflows

Gerhard Ecker (Invited speaker)
12 Apr 2016

Activity: Talks and presentationsTalk or oral contributionOther


Quantitative structure-kinetics relationships - can we predict on and off-kinetics?

Gerhard Ecker (Invited speaker)
4 Nov 2014

Activity: Talks and presentationsTalk or oral contributionOther


the Open PHACTS Discovery Platform - Semantic data integration in Pharmacoinformatics

Gerhard Ecker (Invited speaker)
26 Sep 2014

Activity: Talks and presentationsTalk or oral contributionOther


It's all about integration - from docking to structure-based classification and prediction of side effects

Gerhard Ecker (Invited speaker)
10 Sep 2014

Activity: Talks and presentationsTalk or oral contributionOther


The Open PHACTS Discovery Platform - Semantic data integration for medicinal chemists

Gerhard Ecker (Invited speaker)
8 Sep 2014

Activity: Talks and presentationsTalk or oral contributionOther


Open PHACTS - the use of open data for in silico models

Gerhard Ecker (Invited speaker)
4 Sep 2014

Activity: Talks and presentationsTalk or oral contributionOther


Exploiting integrated open data in drug discovery

Gerhard Ecker (Invited speaker)
9 May 2014

Activity: Talks and presentationsTalk or oral contributionOther


It's all about integration - From docking poses to structure-based classification and prediction of side effects

Gerhard Ecker (Invited speaker)
25 Apr 2014

Activity: Talks and presentationsTalk or oral contributionOther


Open PHACTS - Building an open pharmacological space

Gerhard Ecker (Invited speaker)
3 Apr 2014

Activity: Talks and presentationsTalk or oral contributionOther


Experimental data guided docking for elucidating the molecular basis of drug-transporter interaction

Gerhard Ecker (Invited speaker)
18 Dec 2013

Activity: Talks and presentationsTalk or oral contributionOther


Experimental data guided docking allows to elucidate the molecular basis of drug-transporter interaction

Gerhard Ecker (Invited speaker)
4 Dec 2013

Activity: Talks and presentationsTalk or oral contributionOther


Arzneistoffdesign am computer - Spielerei oder Wissenschaft

Gerhard Ecker (Speaker)
27 Oct 2013

Activity: Talks and presentationsTalk or oral contributionOther


Computational Drug Design

Gerhard Ecker (Keynote speaker)
24 Jul 2013

Activity: Talks and presentationsTalk or oral contributionOther


Integrated approaches - from docking poses to prediction of side effects

Gerhard Ecker (Keynote speaker)
1 Jul 2013

Activity: Talks and presentationsTalk or oral contributionOther


Exploiting open data - a new era in pharmacoinformatics

Gerhard Ecker (Invited speaker)
22 May 2013

Activity: Talks and presentationsTalk or oral contributionOther


Open PHACTS - a novel platform for integrated data-driven drug discovery

Gerhard Ecker (Invited speaker)
20 Mar 2013

Activity: Talks and presentationsTalk or oral contributionOther


Arzneistoffentwicklung am Computer - Fact or Fiction?

Gerhard Ecker (Invited speaker)
8 Mar 2013

Activity: Talks and presentationsTalk or oral contributionOther


Pharmacoinformatics - from data integration to in silico screening

Gerhard Ecker (Speaker)
1 Mar 2013

Activity: Talks and presentationsTalk or oral contributionOther


The medicinal chemistry of drug transport – knowledge based ligand design.

Gerhard Ecker (Speaker)
28 Nov 2012

Activity: Talks and presentationsTalk or oral contributionOther


Ligand efficiency and lipophilic efficiency – versatile parameters for the design of inhibitors of transmembrane transporters?

Gerhard Ecker (Speaker)
24 Sep 2012

Activity: Talks and presentationsTalk or oral contributionOther


The molecular basis of drug-transporter interaction - science or fiction?

Gerhard Ecker (Speaker)
12 Jul 2012

Activity: Talks and presentationsTalk or oral contributionOther


Arzneistofftransporter und ihre Rolle in der Pharmaforschung

Gerhard Ecker (Speaker)
21 Jun 2012

Activity: Talks and presentationsTalk or oral contributionOther


Drug Transporters – Structure, Function, and Modulation

Gerhard Ecker (Speaker)
21 Mar 2012

Activity: Talks and presentationsTalk or oral contributionOther


Knowledge driven ligand design – ligand-based design meets protein structures

Gerhard Ecker (Speaker)
7 Mar 2012

Activity: Talks and presentationsTalk or oral contributionOther


Ligand- and structure-based approaches for targeting drug transporter

Gerhard Ecker (Invited speaker)
20 Sep 2010

Activity: Talks and presentationsTalk or oral contributionOther


Experimental data guided ligand docking - a versatile approach for elucidating the molecular basis of drug/transporter interactions

Gerhard Ecker (Invited speaker)
3 Sep 2010

Activity: Talks and presentationsTalk or oral contributionOther


Computational drug design - where are we and where to go

Gerhard Ecker (Keynote speaker)
17 Jun 2010

Activity: Talks and presentationsTalk or oral contributionOther


Prediction of ADMET – from rules to networks

Gerhard Ecker (Invited speaker)
24 May 2010

Activity: Talks and presentationsTalk or oral contributionOther


The medicinal chemistry of drug transporters

Gerhard Ecker (Invited speaker)
24 Apr 2010

Activity: Talks and presentationsTalk or oral contributionOther


In silico studies for prediction of substrates and inhibitors of P-glycoprotein.

Gerhard Ecker (Invited speaker)
1 Sep 2009

Activity: Talks and presentationsTalk or oral contributionOther


The medicinal chemistry of P-glycoprotein – ligand- and target-based studies

Gerhard Ecker (Invited speaker)
1 Aug 2009

Activity: Talks and presentationsTalk or oral contributionOther


In silico models for classification of ABC-transporter substrates to improve ADMET profiling

Gerhard Ecker (Contributor)
27 Jun 2009

Activity: Talks and presentationsTalk or oral contributionOther


Pharmacoinformatics – combining experimental pharmaceutical sciences with in silico methods

Gerhard Ecker (Speaker)
9 Jun 2009

Activity: Talks and presentationsTalk or oral contributionOther


Predicting substrate properties for ABC-Transporter - Safety Sciences on the molecular level

Gerhard Ecker (Invited speaker)
7 May 2009

Activity: Talks and presentationsTalk or oral contributionOther


SIBAR descriptors and support vector machines for ABCB1 substrate prediction

Gerhard Ecker (Contributor)
16 Apr 2009

Activity: Talks and presentationsTalk or oral contributionOther


Predicting Ligands of ABC-transporter - a long way to go

Gerhard Ecker (Invited speaker)
13 Mar 2009

Activity: Talks and presentationsTalk or oral contributionOther


Predicting Interaction with ABC-Transporters involved in ADME

Gerhard Ecker (Keynote speaker)
10 Feb 2009

Activity: Talks and presentationsTalk or oral contributionOther


Safety Sciences in silico - Analyse unerwünschter Wirkungen durch molekulare Modellierung

Gerhard Ecker (Keynote speaker)
19 Nov 2008

Activity: Talks and presentationsTalk or oral contributionOther


Optimising ligands for promiscuous targets - a case study for P-glycoprotein inhibitors

Gerhard Ecker (Invited speaker)
20 Oct 2008

Activity: Talks and presentationsTalk or oral contributionOther


Prediction of ligands of promiscuous targets - safety sciences on the molecular level

Gerhard Ecker (Invited speaker)
20 Oct 2008

Activity: Talks and presentationsTalk or oral contributionOther


Optimizing Ligands for Promiscuous Targets - A Case Study for P-glycoprotein Inhibitors

Gerhard Ecker (Invited speaker)
26 Sep 2008

Activity: Talks and presentationsTalk or oral contributionOther


Pharmacoinformatic approaches to target polyspecific proteins

Gerhard Ecker (Invited speaker)
13 Sep 2008

Activity: Talks and presentationsTalk or oral contributionOther


Use your brain - artificial neural networks in drug discovery

Gerhard Ecker (Invited speaker)
12 Sep 2008

Activity: Talks and presentationsTalk or oral contributionOther


EUROPIN - A European Pharmacoinformatics Initative

Gerhard Ecker (Invited speaker)
4 Jul 2008

Activity: Talks and presentationsTalk or oral contributionOther


P-glycoprotein - from inhibitor design to substrate prediction

Gerhard Ecker (Invited speaker)
3 Jul 2008

Activity: Talks and presentationsTalk or oral contributionOther


Prediction of substrate properties for ABC Drug-Transporter: The challenge continues

Gerhard Ecker (Invited speaker)
19 May 2008

Activity: Talks and presentationsTalk or oral contributionOther


Classification models for hERG inhibitors by counter-propagation neural networks

Gerhard Ecker (Contributor)
10 Apr 2008

Activity: Talks and presentationsTalk or oral contributionOther


Pharmacoinformatic approaches to target P-glycoprotein - from inhibitor design to substrate prediction

Gerhard Ecker (Invited speaker)
8 Apr 2008

Activity: Talks and presentationsTalk or oral contributionOther


EUROPIN - A European Pharmacoinformatics Initative

Gerhard Ecker (Invited speaker)
11 Mar 2008

Activity: Talks and presentationsTalk or oral contributionOther


Predicting ligands for P-glycoprotein - safety sciences on the molecular level

Gerhard Ecker (Speaker)
29 Feb 2008

Activity: Talks and presentationsTalk or oral contributionOther


Computermodels for predicting P-glycoprotein substrates - can we guide the lead optimisation process?

Gerhard Ecker (Speaker)
21 Feb 2008

Activity: Talks and presentationsTalk or oral contributionOther


Linking chemical space to biological space - challenges for high-throughput computing

Gerhard Ecker (Speaker)
31 Jan 2008

Activity: Talks and presentationsTalk or oral contributionOther


Use your brain - artificial neural networks in drug design

Gerhard Ecker (Speaker)
7 Dec 2007

Activity: Talks and presentationsTalk or oral contributionOther


Polyspecific proteins - safety sciences on the molecular level

Gerhard Ecker (Speaker)
25 Oct 2007

Activity: Talks and presentationsTalk or oral contributionOther


P-glycoprotein - design of inhibitors and prediction of substrates

Gerhard Ecker (Speaker)
11 Sep 2007

Activity: Talks and presentationsTalk or oral contributionOther


Vortrag auf Kongress: Recent developments in physics of fundamental interactions

Gerhard Ecker (Invited speaker)
5 Sep 2007

Activity: Talks and presentationsTalk or oral contributionOther


Multispecificity of drug transporter - probing inhibitor selectivity for the human drug efflux transporter ABCB1 and ABCG2

Gerhard Ecker (Speaker)
27 Aug 2007

Activity: Talks and presentationsTalk or oral contributionOther


Chemigenomics and Drug Discovery

Gerhard Ecker (Invited speaker)
9 Jul 2007

Activity: Talks and presentationsTalk or oral contributionOther


P-glycoprotein - from target to antitarget

Gerhard Ecker (Speaker)
28 Jun 2007

Activity: Talks and presentationsTalk or oral contributionOther


Predicting ligands for ABC-transporter - structure-based vs ligand-based approaches

Gerhard Ecker (Invited speaker)
25 Jun 2007

Activity: Talks and presentationsTalk or oral contributionOther


Polyspecific proteins - a challenge in pharmacoinformatics

Gerhard Ecker (Speaker)
22 Jun 2007

Activity: Talks and presentationsTalk or oral contributionOther


Comparative Analysis of two Different Classifiers for Predicting P-glycoprotein Substrates

Gerhard Ecker (Contributor)
17 Jun 2007

Activity: Talks and presentationsTalk or oral contributionOther


Machine learning methods for classification and hit identification

Gerhard Ecker (Invited speaker)
3 Jun 2007

Activity: Talks and presentationsTalk or oral contributionOther


Role of structural models of P-glycoprotein - the prediction of actively transported small molecules

Gerhard Ecker (Invited speaker)
14 Apr 2007

Activity: Talks and presentationsTalk or oral contributionOther


Von Penicillin bis Viagra : Arzneistoffentwicklung gestern - heute - morgen

Gerhard Ecker (Speaker)
23 Nov 2006

Activity: Talks and presentationsTalk or oral contributionOther


Von Penicillin bis Viagra : Arzneistoffentwicklung gestern - heute - morgen

Gerhard Ecker (Speaker)
22 Nov 2006

Activity: Talks and presentationsTalk or oral contributionOther


In silico methods for hit identification and prediction of biological activities

Gerhard Ecker (Speaker)
16 Nov 2006

Activity: Talks and presentationsTalk or oral contributionOther


Drug efflux pumps - From target to antitarget

Gerhard Ecker (Invited speaker)
15 Nov 2006

Activity: Talks and presentationsTalk or oral contributionOther


MDR - Multiple Drug Resistance

Gerhard Ecker (Invited speaker)
9 Oct 2006

Activity: Talks and presentationsTalk or oral contributionOther


Pharmacoinformatic approaches to target the molecular basis of polyspecificity

Gerhard Ecker (Invited speaker)
28 Sep 2006

Activity: Talks and presentationsTalk or oral contributionOther


ABC-transporter as antitargets

Gerhard Ecker (Invited speaker)
26 Sep 2006

Activity: Talks and presentationsTalk or oral contributionOther


In silico methods for prediction of P-glycoprotein substrates

Gerhard Ecker (Invited speaker)
30 Aug 2006

Activity: Talks and presentationsTalk or oral contributionOther


Non-linear methods and machine learning in drug discovery

Gerhard Ecker (Invited speaker)
6 Jul 2006

Activity: Talks and presentationsTalk or oral contributionOther


In vitro and in silico models for prediction of P-glycoprotein substrates

Gerhard Ecker (Invited speaker)
27 Jun 2006

Activity: Talks and presentationsTalk or oral contributionOther


A flow based hollow-fiber blood-brain barrier in vitro model with immortalised cell line PBMEC/C1-2

Gerhard Ecker (Contributor)
25 Jun 2006

Activity: Talks and presentationsTalk or oral contributionOther


P-glycoprotein - From target to antitarget

Gerhard Ecker (Invited speaker)
7 Apr 2006

Activity: Talks and presentationsTalk or oral contributionOther


Pharmacoinformatic approaches to target polyspecific proteins

Gerhard Ecker (Invited speaker)
21 Feb 2006

Activity: Talks and presentationsTalk or oral contributionOther


Department of Pharmaceutical Chemistry

Althanstraße 14 (UZA II)
1090 Wien
Room: 2E405

T: +43-1-4277-55110
M: +43-664-60277-55110
F: +43-1-4277-855110

gerhard.f.ecker@univie.ac.at