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



Jorgensen, L, Al-Khawaja, A, Kickinger, S, Vogensen, SB, Skovgaard-Petersen, J, Rosenthal, E, Borkar, N, Loffler, R, Madsen, KK, Brauner-Osbome, H, Schousboe, A, Ecker, GF, Wellendorph, P & Causen, RP 2017, 'Structure-Activity Relationship, Pharmacological Characterization, and Molecular Modeling of Noncompetitive Inhibitors of the Betaine/gamma-Aminobutyric Acid Transporter 1 (BGT1)' Journal of Medicinal Chemistry, vol 60, no. 21, pp. 8834-8846. DOI: 10.1021/acs.jmedchem.7b00924

Jørgensen, L, Al-Khawaja, A, Kickinger, S, Vogensen, SB, Skovgaard-Petersen, J, Rosenthal, E, Borkar, N, Löffler, R, Madsen, KK, Bräuner-Osborne, H, Schousboe, A, Ecker, G, Wellendorph, P & Clausen, RP 2017, 'Structure-Activity Relationship, Pharmacological Characterization, and Molecular Modeling of Noncompetitive Inhibitors of the Betaine/γ-Aminobutyric Acid Transporter 1 (BGT1).' Journal of Medicinal Chemistry.

Damgaard, M, Haugaard, AS, Kickinger, S, Al-Khawaja, A, Lie, MEK, Ecker, G, Clausen, RP & Frølund, B 2017, Development of Non-GAT1-Selective Inhibitors: Challenges and Achievements. in A Ortega & A Schousboe (eds), Glial Amino Acid Transporters. Advances in Neurobiology, Springer.



Schuetz, DA, de Witte, WEA, Wong, YC, Knasmueller, B, Richter, L, Kokh, DB, Sadiq, SK, Bosma, R, Nederpelt, I, Heitman, LH, Segala, E, Amaral, M, Guo, D, Andres, D, Georgi, V, Stoddart, LA, Hill, S, Cooke, RM, De Graaf, C, Leurs, R, Frech, M, Wade, RC, de Lange, ECM, IJzerman, AP, Müller-Fahrnow, A & Ecker, GF 2017, 'Kinetics for Drug Discovery: an industry-driven effort to target drug residence time' Drug Discovery Today, vol 22, no. 6, pp. 896-911. DOI: 10.1016/j.drudis.2017.02.002





Leist, M, Ghallab, A, Graepel, R, Marchan, R, Hassan, R, Bennekou, SH, Limonciel, A, Vinken, M, Schildknecht, S, Waldmann, T, Danen, E, van Ravenzwaay, B, Kamp, H, Gardner, I, Godoy, P, Bois, FY, Braeuning, A, Reif, R, Oesch, F, Drasdo, D, Höhme, S, Schwarz, M, Hartung, T, Braunbeck, T, Beltman, J, Vrieling, H, Sanz, F, Forsby, A, Gadaleta, D, Fisher, C, Kelm, J, Fluri, D, Ecker, G, Zdrazil, B, Terron, A, Jennings, P, van der Burg, B, Dooley, S, Meijer, AH, Willighagen, E, Martens, M, Evelo, C, Mombelli, E, Taboureau, O, Mantovani, A, Hardy, B, Koch, B, Escher, S, van Thriel, C, Cadenas, C, Kroese, D, van de Water, B & Hengstler, JG 2017, 'Adverse outcome pathways: opportunities, limitations and open questions' Archives of Toxicology, vol 91, no. 11, pp. 3477–3505. DOI: 10.1007/s00204-017-2045-3

Sanz, F, Pognan, F, Steger-Hartmann, T, Díaz, C, Cases, M, Pastor, M, Marc, P, Wichard, J, Briggs, K, Watson, DK, Kleinöder, T, Yang, C, Amberg, A, Beaumont, M, Brookes, AJ, Brunak, S, Cronin, MTD, Ecker, GF, Escher, S, Greene, N, Guzmán, A, Hersey, A, Jacques, P, Lammens, L, Mestres, J, Muster, W, Northeved, H, Pinches, M, Saiz, J, Sajot, N, Valencia, A, van der Lei, J, Vermeulen, NPE, Vock, E, Wolber, G & Zamora, I 2017, 'Legacy data sharing to improve drug safety assessment: the eTOX project' Nature Reviews. Drug Discovery, vol 16, no. 12, pp. 811-812. DOI: 10.1038/nrd.2017.177






Montanari, F, Pinto, M, Khunweeraphong, N, Wlcek, K, Sohail, MI, Noeske, T, Boyer, S, Chiba, P, Stieger, B, Kuchler, K & Ecker, GF 2016, 'Flagging Drugs That Inhibit the Bile Salt Export Pump' Molecular Pharmaceutics, vol 13, no. 1, pp. 163-71. DOI: 10.1021/acs.molpharmaceut.5b00594

Sandtner, W, Stockner, T, Hasenhuetl, PS, Partilla, JS, Seddik, A, Zhang, Y-W, Cao, J, Holy, M, Steinkellner, T, Rudnick, G, Baumann, MH, Ecker, GF, Newman, AH & Sitte, HH 2016, 'Binding Mode Selection Determines the Action of Ecstasy Homologs at Monoamine Transporters' Molecular Pharmacology, vol 89, no. 1, pp. 165-175. DOI: 10.1124/mol.115.101394


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 2016, 'Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: Knowing the knowns' MedChemComm, vol 7, no. 6, pp. 1237-1244. DOI: 10.1039/c6md00065g





Damgaard, M, Al-Khawaja, A, Vogensen, SB, Jurik, A, Sijm, M, Lie, MEK, Bæk, MI, Rosenthal, E, Jensen, AA, Ecker, GF, Frølund, B, Wellendorph, P & Clausen, RP 2015, 'Identification of the First Highly Subtype-Selective Inhibitor of Human GABA Transporter GAT3' ACS Chemical Neuroscience, vol 6, no. 9, pp. 1591-9. DOI: 10.1021/acschemneuro.5b00150




Sanz, F, Carriõ, P, Lõpez, O, Capoferri, L, Kooi, DP, Vermeulen, NPE, Geerke, DP, Montanari, F, Ecker, GF, Schwab, CH, Kleinöder, T, Magdziarz, T & Pastor, M 2015, 'Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project' Molecular Informatics, vol 34, no. 6-7, pp. 477-484. DOI: 10.1002/minf.201400193



Baumann, K, Ecker, GF, Mestres, J & Schneider, G 2015, 'Systems Approaches and Big Data in Molecular Informatics' Molecular Informatics, vol 34, no. 1, pp. 2-2. DOI: 10.1002/minf.201580131




Vogensen, SB, Lars, J, Madsen, KK, Jurik, A, Borkar, N, Rosatelli, E, Nielsen, B, Ecker, G, Schousboe, A & Clausen, RP 2015, 'Structure Activity Relationship of selective GABA uptake inhibitors' Bioorganic & Medicinal Chemistry, pp. 2480. DOI: 10.1016/j.bmc.2015.03.060

Ratnam, J, Zdrazil, B, Digles, D, Cuadrado-Rodriguez, E, Neefs, J-M, Tipney, H, Siebes, R, Waagmeester, A, Bradley, G, Chau, CH, Richter, L, Brea, J, Evelo, CT, Jacoby, E, Senger, S, Loza, MI, Ecker, GF & Chichester, C 2014, 'The Application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to Support Drug Discovery Research' PLOS ONE, vol 9, no. 12, pp. e115460. DOI: 10.1371/journal.pone.0115460



Schöffmann, A, Wimmer, L, Goldmann, D, Khom, S, Hintersteiner, J, Baburin, I, Schwarz, T, Hintersteininger, M, Pakfeifer, P, Oufir, M, Hamburger, M, Erker, T, Ecker, GF, Mihovilovic, MD & Hering, S 2014, 'Efficient modulation of γ-aminobutyric acid type A receptors by piperine derivatives' Journal of Medicinal Chemistry, vol 57, no. 13, pp. 5602-5619. DOI: 10.1021/jm5002277


Smith, D, Artursson, P, Avdeef, A, Di, L, Ecker, GF, Faller, B, Houston, JB, Kansy, M, Kerns, EH, Kramer, SD, Lennernaes, H, van de Waterbeemd, H, Sugano, K & Testa, B 2014, 'Passive Lipoidal Diffusion and Carrier-Mediated Cell Uptake Are Both Important Mechanisms of Membrane Permeation in Drug Disposition' Molecular Pharmaceutics, vol 11, no. 6, pp. 1727-1738. DOI: 10.1021/mp400713v






Dossetter, AG, Ecker, G, Laverty, H & Overington, J 2014, ''Big data' in pharmaceutical science: challenges and opportunities' Future Medicinal Chemistry, vol 6, no. 8, pp. 857-64. DOI: 10.4155/fmc.14.45



Cakil, YD, Khunweeraphong, N, Parveen, Z, Schmid, D, Artaker, M, Ecker, GF, Sitte, HH, Pusch, O, Stockner, T & Chiba, P 2014, 'Pore-Exposed Tyrosine Residues of P-Glycoprotein Are Important Hydrogen-Bonding Partners for Drugs' Molecular Pharmacology, vol 85, no. 3, pp. 420-428. DOI: 10.1124/mol.113.088526



Sohail, A, Kudlacek, O, Daerr, M, Stolt-Bergner, P, Ecker, G, Freissmuth, M, Wanner, K, Stockner, T, Sandtner, W & Sitte, H 2014, 'Unfolding the Structure of LeuT Employing Luminescence Resonance Energy Transfer' Biophysical Journal, vol 106, no. 2, pp. 289A-289A.


Baumann, K, Ecker, GF, Mestres, J & Schneider, G 2014, 'Molecular Informatics Going "Fully Online"' Molecular Informatics, vol 33, no. 1, pp. 2-2. DOI: 10.1002/minf.201480131

Jurik, A, Zdrazil, B, Holy, M, Sitte, HH & Ecker, G 2014, 'Analyse der molekularen Basis der GABA Transporter Inhibition', Schladming, Austria, 23/02/14, .

Stockner, T, Jurik, A, Weissensteiner, R, Freissmuth, M, Ecker, G & Sitte, HH 2014, Development of Refined Homology Models: Adding the Missing Information to the Medically Relevant Neurotransmitter Transporters. in R Krämer & C Ziegler (eds), Membrane Transport Mechanism: 3D Structure and Beyond. vol. 17, Springer-Verlag Berlin-Heidelberg, pp. 99-120.

Jurik, A, Clausen, RP, Stockner, T, Sitte, HH & Ecker, G 2014, 'Probing mGAT1/ mGAT2 selectivity by a novel series of tool compounds', Austria, 8/09/14 - 10/09/14, .

Oufir, M, Schöffmann, A, Wimmer, L, Goldmann, D, Khom, S, Hintersteiner, J, Baburin, I, Schwarz, T, Hintersteininger, M, Pakfeifer, P, Erker, T, Ecker, G, Mihovilovic, M, Hering, S & Hamburger, M 2014, 'Snapshot pharmacokinetic study in mice of two piperine analogues with gamma-aminobutyric acid type A (GABAA) receptor modulatory properties', Bern , Switzerland, 20/08/14, .


Azzaoui, K, Jacoby, E, Senger, S, Rodríguez, EC, Loza, M, Zdrazil, B, Pinto, M, Williams, AJ, de la Torre, V, Mestres, J, Pastor, M, Taboureau, O, Rarey, M, Chichester, C, Pettifer, S, Blomberg, N, Harland, L, Williams-Jones, B & Ecker, GF 2013, 'Scientific competency questions as the basis for semantically enriched open pharmacological space development' Drug Discovery Today, vol 18, no. 17-18, pp. 843-52. DOI: 10.1016/j.drudis.2013.05.008

Duernberger, G, Bürckstümmer, T, Huber, K, Giambruno, R, Doerks, T, Karayel, E, Burkard, TR, Kaupe, I, Mueller, AC, Schönegger, A, Ecker, GF, Lohninger, H, Bork, P, Bennett, KL, Superti-Furga, G & Colinge, J 2013, 'Experimental characterization of the human non-sequence-specific nucleic acid interactome' Genome Biology, vol 14, no. 7, 81, pp. R81. DOI: 10.1186/gb-2013-14-7-r81

Buchmayer, F, Schicker, K, Steinkellner, T, Geier, P, Stübiger, G, Hamilton, PJ, Jurik, A, Stockner, T, Yang, J-W, Montgomery, T, Holy, M, Hofmaier, T, Kudlacek, O, Matthies, HJG, Ecker, GF, Bochkov, V, Galli, A, Boehm, S & Sitte, HH 2013, 'Amphetamine actions at the serotonin transporter rely on the availability of phosphatidylinositol-4,5-bisphosphate' Proceedings of the National Academy of Sciences of the United States of America (PNAS), vol 110, no. 28, pp. 11642-11647. DOI: 10.1073/pnas.1220552110




Varagic, Z, Wimmer, L, Schnuerch, M, Mihovilovic, MD, Huang, S, Rallapalli, S, Cook, JM, Mirheydari, P, Ecker, GF, Sieghart, W & Ernst, M 2013, 'Identification of novel positive allosteric modulators and null modulators at the GABA(A) receptor α+β- interface' British Journal of Pharmacology, vol 169, no. 2, pp. 371-383. DOI: 10.1111/bph.12151




Stockner, T, Montgomery, TR, Kudlacek, O, Weissensteiner, R, Ecker, GF, Freissmuth, M & Sitte, HH 2013, 'Mutational Analysis of the High-Affinity Zinc Binding Site Validates a Refined Human Dopamine Transporter Homology Model' PLoS Computational Biology, vol 9, no. 2, e1002909. DOI: 10.1371/journal.pcbi.1002909


Baumann, K, Ecker, GF, Mestres, J & Schneider, G 2013, 'Sustained Success of Molecular Informatics' Molecular Informatics, vol 32, no. 1, pp. 3-3. DOI: 10.1002/minf.201380132




Seddik, A, Zdrazil, B, Stockner, T, Bulling, S, Tulzer, A, Steinkellner, T, Sandtner, W, Freissmuth, M, Sitte, HH & Ecker, G 2013, 'Prediction of high-affinity SERT substrates by 2D-QSAR'.


Jurik, A, Zdrazil, B, Sitte, HH & Ecker, G 2013, 'Virtual Screening for New GABA Transporter 1 Inhibitors Based on Insights Acquired by Comparative Modeling' 245th National Spring Meeting of the American-Chemical-Society (ACS), New Orleans , United States, 7/04/13 - 11/04/13, .



Di, L, Artursson, P, Avdeef, A, Ecker, G, Faller, B, Fischer, H, Houston, JB, Kansy, M, Kerns, EH, Krämer, SD, Lennernaes, H & Sugano, K 2012, 'Evidence-based approach to assess passive diffusion and carrier-mediated drug transport' Drug Discovery Today, vol 17, no. 15-16, pp. 905-912. DOI: 10.1016/j.drudis.2012.03.015

Ecker, GF & Williams-Jones, B 2012, 'Open Innovation in Drug Discovery' Molecular Informatics, vol 31, no. 8, pp. 519-520. DOI: 10.1002/minf.201280004


Richter, L, de Graaf, C, Sieghart, W, Varagic, Z, Moerzinger, M, de Esch, IJP, Ecker, GF & Ernst, M 2012, 'Diazepam-bound GABA(A) receptor models identify new benzodiazepine binding-site ligands' Nature Chemical Biology, vol 8, no. 5, pp. 455-464. DOI: 10.1038/NCHEMBIO.917



Sitte, H, Schicker, K, Bulling, S, Hamilton, PJ, Stuebiger, G, Matthies, HJ, Galli, A, Ecker, GF, Bochkov, V, Boehm, S & Buchmayer, F 2012, 'Amphetamine Actions Rely on the Availability of Phosphatidylinositol-4,5-Bisphosphate' Biophysical Journal, vol 102, no. 3, Suppl. 1, pp. 19a. DOI: 10.1016/j.bpj.2011.11.126



Zdrazil, B, Pinto, M, Poongavanam, V, Williams, AJ, Balderud, LZ, Engkvist, O, Chichester, C, Hersey, A, Overington, JP & Ecker, G 2012, 'Annotating Human P-Glycoprotein Bioassay Data' Molecular Informatics, vol 31, no. 8, pp. 599-609. DOI: 10.1002/minf.201200059

Jurik, A, Reicherstorfer, R, Zdrazil, B & Ecker, G 2012, 'Combining Binary QSAR and Docking for Structure-Activity Relationships of Tiagabine Analogs.' 19th EuroQSAR, Wien, Austria, 26/08/12 - 30/08/12, .

Jurik, A, Zdrazil, B, Sitte, HH, Vogensen, SB & Ecker, G 2012, 'Combining Ensemble Docking and Consensus Scoring to Elucidate the Binding Mode of Tiagabine Analogs in hGAT-1.' 3rd Strasbourg Summer School on Chemoinformatics, France, 25/06/12 - 29/06/12, .

Jurik, A, Zdrazil, B, Sitte, HH & Ecker, G 2012, 'Elucidating Binding Events of Tiagabine Analogs by Molecular Dynamics – Assisted Docking Studies.' 5th Annual SFB35 Symposium "Transmembrane Transporters in Health and Disease", Wien, Austria, 24/09/12, .

Seddik, A, Weissensteiner, R, Zdrazil, B, Sitte, HH & Ecker, G 2012, 'Interaction Profiling of Mephedrone at the Human Serotonin and Dopamine Transporters.' 22nd International Symposium on Medicinal Chemistry (EFMC-ISMC 2012), Berlin, Germany, 2/09/12 - 6/09/12, .

Zdrazil, B, Jurik, A, Vogensen, SB, Sitte, HH & Ecker, G 2012, 'Molecular modeling studies of the human GABA transporter 1: Insights into binding events of Tiagabine analogs' Paper presented at 244th ACS National Meeting & Exposition, Philadelphia, PA, United States, 19/08/12 - 23/08/12, .

Williams, AJ, Harland, L, Groth, P, Pettifer, S, Chichester, C, Willighagen, EL, Evelo, CT, Blomberg, N, Ecker, G, Goble, C & Mons, B 2012, 'Open PHACTS: semantic interoperability for drug discovery.' Drug Discovery Today, vol 17, no. 21-22, pp. 1188-1198. DOI: 10.1016/j.drudis.2012.05.016

Seddik, A, Zdrazil, B, Weissensteiner, R, Sitte, HH & Ecker, G 2012, 'Prioritization of docking poses in human serotonin and dopamine transporters by the use of common scaffold clustering' Paper presented at 244th ACS National Meeting & Exposition, Philadelphia, PA, United States, 19/08/12 - 23/08/12, .

Tsareva, D & Ecker, G 2012, 'Search for Common Pharmacophore Patterns of TRPV1 Antagonists.' 22nd International Symposium on Medicinal Chemistry (EFMC-ISMC 2012), Berlin, Germany, 2/09/12 - 6/09/12, .

Jurik, A, Zdrazil, B, Sitte, HH, Vogensen, SB & Ecker, G 2012, 'Studying Structure-Activity Relationships in a Homology Model of the Gamma-Aminobutyric Acid Transporter 1.' 22nd International Symposium on Medicinal Chemistry (EFMC-ISMC 2012), Berlin, Germany, 2/09/12 - 6/09/12, .

Fürst, R, Nowikow, C, Berenyi, A, Ecker, G, Schmid, W, Zupko, I & Rinner, U 2012, 'Synthesis and Biological Evaluation.' 22nd International Symposium on Medicinal Chemistry (EFMC-ISMC 2012), Berlin, Germany, 2/09/12 - 6/09/12, .

Weissensteiner, R, Steinkellner, T, Jurik, A, Bulling, S, Sandtner, W, Kudlacek, O, Freissmuth, M, Ecker, G & Sitte, HH 2012, Towards an understanding of the psychostimulant action of amphetamine and cocaine. in Sensory perception. mind and matter. Springer, pp. 183-203.

Haider, M, Ecker, G, Hering, S & Mihovilovic, M 2012, 'Valerenic Acid as a Model Compound for New GABAA Receptor Ligands.' 22nd International Symposium on Medicinal Chemistry (EFMC-ISMC 2012), Berlin, Germany, 2/09/12 - 6/09/12, .



Malle, E, Zhou, H, Neuhold, J, Spitzenberger, B, Klepsch, F, Pollak, T, Bergner, O, Ecker, GF & Stolt-Bergner, PC 2011, 'Random Mutagenesis of the Prokaryotic Peptide Transporter YdgR Identifies Potential Periplasmic Gating Residues' Journal of Biological Chemistry, vol 286, no. 26, pp. 23121-23131. DOI: 10.1074/jbc.M111.239657





Parveen, Z, Stockner, T, Bentele, C, Pferschy, S, Kraupp, M, Freissmuth, M, Ecker, G & Chiba, P 2011, 'Molecular Dissection of Dual Pseudosymmetric Solute Translocation Pathways in Human P-Glycoprotein' Molecular Pharmacology, vol 79, no. 3, pp. 443-452. DOI: 10.1124/mol.110.067611



Aher, Y, Poongavanam, V & Ecker, G 2011, 'Classification of an Imbalanced Dataset of P-Glycoprotein Substrates and Non-substrates using Cost-Sensitive Machine Learning Methods.' Joint Meeting of the Austrian and German Pharmaceutical Societies, Innsbruck, Austria, 20/09/11 - 23/09/11, .

Jurik, A, Reicherstorfer, R, Zdrazil, B, Urban, E & Ecker, G 2011, 'Evaluation of Drug Binding Modes in a Series of Homology Models of the Gamma-Aminobutyric Acid Transporter.' 8th European Workshop in Drug Design, Siena, Italy, 22/05/11 - 28/05/11, .

Klepsch, F & Ecker, G 2011, 'Exhaustive docking protocol with SAR-based pose selection.' 241st American Chemical Society National Meeting & Exposition (ACS 2011), Anaheim, United States, 27/03/11 - 31/03/11, .


Pinto, M & Ecker, G 2011, 'In silico prediction of ABCC2 substrate specificity.' Joint Meeting of the Austrian and German Pharmaceutical Societies, Innsbruck, Austria, 20/09/11 - 23/09/11, .

Weissensteiner, R, Zdrazil, B, Sarker, S, Sitte, HH, Freissmuth, M, Sucic, S & Ecker, G 2011, 'Insights into Molecular Interactions between the Serotonin Transporter and Tricyclic Antidepressants.' 8th European Workshop in Drug Design, Siena, Italy, 22/05/11 - 28/05/11, .


Klepsch, F, Vosmeer, R, Geerke, D, Oostenbrink, C & Ecker, G 2011, 'Insights into the binding mode of propafenone type P-gp inhibitors.' 241st American Chemical Society National Meeting & Exposition (ACS 2011), Anaheim, United States, 27/03/11 - 31/03/11, .

Blomberg, N, Ecker, G, Kidd, R, Mons, B & Williams-Jones, B 2011, 'Knowledge Driven Drug Discovery goes Semantic' MedChemComm, vol 2, no. 8, pp. 72-76.

Digles, D, Heiß, E, Dirsch, V & Ecker, G 2011, 'Ligand based screening for insulin mimetic compounds.' Joint Meeting of the Austrian and German Pharmaceutical Societies, Innsbruck, Austria, 20/09/11 - 23/09/11, .

Aher, Y, Poongavanam, V & Ecker, G 2011, 'Ligand-Based Classification Model for Imbalanced Dataset of P-Glycoprotein Substrates and Non-Substrates.' 8th European Workshop in Drug Design, Siena, Italy, 22/05/11 - 28/05/11, .




Urach, P, Ecker, G, Trauner, M & Chiba, P 2011, 'Pharmacoinformatic approaches to predict substrates and inhibitors of ABCB11/BSEP.' Joint Meeting of the Austrian and German Pharmaceutical Societies, Innsbruck, Austria, 20/09/11 - 23/09/11, .



Sarker, S, Weissensteiner, R, Steiner, IM, Sitte, HH, Ecker, G, Freissmuth, M & Sucic, S 2010, 'The High-Affinity Binding Site for Tricyclic Antidepressants Resides in the Outer Vestibule of the Serotonin Transporter' Molecular Pharmacology, vol 78, no. 6, pp. 1026-1035. DOI: 10.1124/mol.110.067538



Sugano, K, Kansy, M, Artursson, P, Avdeef, A, Bendels, S, Di, L, Ecker, GF, Faller, B, Fischer, H, Gerebtzoff, G, Lennernaes, H & Senner, F 2010, 'Coexistence of passive and carrier-mediated processes in drug transport' Nature Reviews. Drug Discovery, vol 9, no. 8, pp. 597-614. DOI: 10.1038/nrd3187


Augustyns, K & Ecker, G 2010, 'Medicinal Chemistry in the 21st Century' MedChemComm, vol 1, no. 1, pp. B5-B7.



Baumann, K, Ecker, GF, Mestres, J & Schneider, G 2010, 'Molecular Informatics - From Models to Molecules and Systems' Molecular Informatics, vol 29, no. 1-2, pp. 9-9. DOI: 10.1002/minf.201000271

Schiesaro, A, Windisch, A, Timin, E, Hering, S & Ecker, G 2010, 'Docking studies of propafenone derivatives into a homology model of the hERG channel in the open state.' 240th American Chemical Society National Meeting & Exposition, Boston, United States, 22/08/10 - 26/08/10, .


Klepsch, F, Chiba, P & Ecker, G 2010, 'Exhaustive sampling of docking poses reveals possible binding modes of propafenones in p-glycoprotein.' XXIst International Symposium of Medicinal Chemistry, Brüssel, Belgium, 5/09/10 - 9/09/10, .


Richter, L, Ernst, M, Sieghart, W & Ecker, G 2010, 'Identification of binding modes of benzodiazepine binding site ligands by a combined docking-pharmacophore modeling approach.' XXIst International Symposium of Medicinal Chemistry, Brüssel, Belgium, 5/09/10 - 9/09/10, .

Parveen, Z, Stockner, T, Csaszar, E, Ecker, G, Freissmuth, M & Chiba, P 2010, 'Interaction of low molecular weight ligands with human P-glycoprotein.' 3rd SFB35 Symposium 2010, Wien, Austria, 3/09/10 - 4/09/10, .

Digles, D, Dirsch, V & Ecker, G 2010, 'Ligand based screening tools for identification of insulin receptor activating compounds.' 239th ACS National Meeting, San Francisco, United States, 21/03/10 - 25/03/10, .


Jabeen, I, Parveen, Z, Rinner, U, Chiba, P & Ecker, G 2010, QSAR, ligand efficiency (LE) and lipophilic efficiency (LipE) studies of a series of benzophenone-type inhibitors of the multidrug transporter P-glycoprotein. in Abstracts of Papers, 240th ACS National Meeting, Boston, MA, United States. Unknown publisher.

Jabeen, I, Parveen, Z, Rinner, U, Chiba, P & Ecker, G 2010, 'QSAR, ligand efficiency (LE) and lipophilic efficiency (LipE) studies of a series of benzophenone-type inhibitors of the multidrug transporter P-glycoprotein.' 240th American Chemical Society National Meeting & Exposition, Boston, United States, 22/08/10 - 26/08/10, .

Jabeen, I, Parveen, Z, Rinner, U, Chiba, P & Ecker, G 2010, 'QSAR, ligand efficiency (LE) and lipophilic efficiency (LipE) studies of a series of benzophenone-type inhibitors of the multidrug transporter P-glycoprotein.' 3rd SFB35 Symposium 2010, Wien, Austria, 3/09/10 - 4/09/10, .


Jabeen, I, Wetwitayaklung, P, Klepsch, F, Chiba, P & Ecker, G 2010, 'Stereoselective interaction of benzopyrano[3,4-b][1,4]oxazines with p-glycoprotein.' 18th European Symposium on Quantitative Structure-Activity Relationships, Rhodos, Greece, 19/09/10 - 24/09/10, .

Fürst, R, Nowikow, C, Berenyi, A, Ecker, G, Schmid, W, Zupko, I & Rinner, U 2010, 'Synthesis and biological evaluation of novel carbocycle-containing combretastatin A-4 analogs' 240th American Chemical Society National Meeting & Exposition, Boston, United States, 22/08/10 - 26/08/10, .

Fürst, R, Nowikow, C, Berenyi, A, Ecker, G, Schmid, W, Zupko, I & Rinner, U 2010, Synthesis and biological evaluation of novel carbocycle-containing combretastatin A-4 analogs. in Abstracts of Papers, 240th ACS National Meeting, Boston, MA, United States. Unknown publisher.

Fürst, R, Ecker, G, Nowikow, C, Berenyi, A, Zupko, I & Rinner, U 2010, Synthesis, anti-tumor activity, and docking studies of novel combretastatin analogs. in Abstracts of Papers, 239th ACS National Meeting, San Francisco, CA, United States, March 21-25, 2010. Unknown publisher.

Fürst, R, Nowikow, C, Berenyi, A, Ecker, G, Zupko, I & Rinner, U 2010, 'Synthesis, anti-tumor activity, and docking studies of novel combretastatin analogs.' 239th ACS National Meeting, San Francisco, United States, 21/03/10 - 25/03/10, .


Sucic, S, Dallinger, S, Zdrazil, B, Weissensteiner, R, Jorgensen, TN, Holy, M, Kudlacek, O, Seidel, S, Cha, JH, Gether, U, Newman, AH, Ecker, G, Freissmuth, M & Sitte, HH 2010, 'The N terminus of monoamine transporters is a lever required for the action of amphetamines' Journal of Biological Chemistry, vol 285, no. 14, pp. 10924-10938. DOI: 10.1074/jbc.M109.083154

Sarker, S, Weissensteiner, R, Steiner, IM, Sitte, HH, Ecker, G, Freissmuth, M & Sucic, S 2010, 'Tricyclic antidepressants competitively inhibit the serotonin transporter via an interaction involving two discontinuous binding sites.' 3rd SFB35 Symposium 2010, Wien, Austria, 3/09/10 - 4/09/10, .






Schwaha, R & Ecker, G 2009, '2D- and 3D-similarity based classification systems for substrate prediction of ABCB1' 238th American Chemical Society National Meeting & Exposition, Washington DC, United States, 16/08/09 - 20/08/09, .







Hoedl, C, Raunegger, K, Strommer, R, Ecker, GF, Kunert, O, Sturm, S, Seger, C, Haslinger, E, Steiner, R, Strauss, WSL & Schramm, H-W 2009, 'Syntheses and Antigestagenic Activity of Mifepristone Derivatives' Journal of Medicinal Chemistry, vol 52, no. 5, pp. 1268-1274. DOI: 10.1021/jm800985z


Ecker, G & Chiba, P 2009, ABC-transporters – from target to antitarget. in E Gerhard & C Peter (eds), Transporters as Drug Carriers. Unknown publisher.

Zdrazil, B & Ecker, G 2009, Cancer Drug Resistance – Targets and therapies. in Burgers Medicinal Chemistry - Drug Discovery and Development. Unknown publisher.


Jabeen, I, Chiba, P & Ecker, G 2009, 'Combined 2D- and 3D-QSAR analysis of benzopyran type inhibitors of P-glycoprotein' 6th Joint Meeting on Medicinal Chemistry (EFMC), Budapest, Hungary, 24/06/09 - 27/06/09, .

Richter, L, Ernst, M, Sieghart, W & Ecker, G 2009, 'Combining multiple approaches in pose evaluation - application to the GABA-A receptor' 7th European Workshop in Drug Design, Siena, Italy, 24/05/09 - 30/05/09, .


Stampfel, G, Demel, M, Stockner, T, Gansterer, W & Ecker, G 2009, 'Condor@Univie - A Distributed System Web Portal for Rigid & Flexible Ligand-Protein Docking' 21. Wissenschaftliche Tagung der Österreichischen Pharmazeutischen Gesellschaft, Wien, Austria, 16/04/09 - 18/04/09, .


Schiesaro, A, Richter, L, Windisch, A, Timin, E, Hering, S & Ecker, G 2009, 'Docking into symmetric binding sites: problems and solutions exemplified on the hERG potassium channel' 21. Wissenschaftliche Tagung der Österreichischen Pharmazeutischen Gesellschaft, Wien, Austria, 16/04/09 - 18/04/09, .

Weissensteiner, R, Sitte, HH, Freissmuth, M & Ecker, G 2009, 'Docking of multiple ligands into a new homology model of the serotonin transporter' 21. Wissenschaftliche Tagung der Österreichischen Pharmazeutischen Gesellschaft, Wien, Austria, 16/04/09 - 18/04/09, .

Weissensteiner, R, Sitte, HH, Freissmuth, M & Ecker, G 2009, 'Docking of substrates and inhibitors into new models of neurotransmitter:sodium symporter' 6th Joint Meeting on Medicinal Chemistry (EFMC), Budapest, Hungary, 24/06/09 - 27/06/09, .

Schiesaro, A, Windisch, A, Timin, E, Hering, S & Ecker, G 2009, 'Docking studies on the hERG potassium channel: in silico prediction of ligand trapping' 6th Joint Meeting on Medicinal Chemistry (EFMC), Budapest, Hungary, 24/06/09 - 27/06/09, .

Digles, D, Dirsch, V & Ecker, G 2009, 'Docking studies on the insulin receptor' 6th Joint Meeting on Medicinal Chemistry (EFMC), Budapest, Hungary, 24/06/09 - 27/06/09, .

Jabeen, I, Chiba, P & Ecker, G 2009, 'GRIND, CoMFA and CoMSIA studies of benzopyran type inhibitors of P-glycoprotein' Frontiers in Medicinal Chemistry: Emerging Targets, Novel Candidates and Innovative Strategies, Barcelona, Spain, 4/10/09 - 6/10/09, .

Aher, Y, Stampfel, G, Demel, M, Stockner, T, Gansterer, W & Ecker, G 2009, 'High-throughput calculations of ligand-protein docking with condor@univie – a web-based distributed computing portal.' 6th Joint Meeting on Medicinal Chemistry (EFMC), Budapest, Hungary, 24/06/09 - 27/06/09, .

Aher, Y, Stampfel, G, Demel, M, Stockner, T, Gansterer, W & Ecker, G 2009, High-Throughput Calculations of Ligand-Protein Docking with UVieCo - A Web-Based Distributed Computing Portal. in Unknown host publication title. Unknown publisher.

Demel, M, Krämer, O, Ettmayer, P, Haaksma, E & Ecker, G 2009, 'Identification of privileged atom-types in substrates of the ABC-transporter ABCB1 (P-gp) by random forest classification' 21. Wissenschaftliche Tagung der Österreichischen Pharmazeutischen Gesellschaft, Wien, Austria, 16/04/09 - 18/04/09, .

Digles, D, Dirsch, V & Ecker, G 2009, 'In silico screening for insulin receptor activating compounds' 7th European Workshop in Drug Design, Siena, Italy, 24/05/09 - 30/05/09, .

Jurik, A, Weissensteiner, R, Sarker, S, Sitte, HH, Freissmuth, M & Ecker, G 2009, 'Induced fit docking into a homology model of hSERT' 6th Joint Meeting on Medicinal Chemistry (EFMC), Budapest, Hungary, 24/06/09 - 27/06/09, .

Jurik, A, Weissensteiner, R, Sarker, S, Sitte, HH, Freissmuth, M & Ecker, G 2009, 'Induced fit docking into a SERT homology model' 21. Wissenschaftliche Tagung der Österreichischen Pharmazeutischen Gesellschaft, Wien, Austria, 16/04/09 - 18/04/09, .


Windisch, A, Schiesaro, A, Thai, KM, Timin, E, Hohaus, A, Ecker, G & Hering, S 2009, 'Ligand determinants of drug trapping in hERG potassium channels' 21. Wissenschaftliche Tagung der Österreichischen Pharmazeutischen Gesellschaft, Wien, Austria, 16/04/09 - 18/04/09, .

Leveraging integrated life science data – the power of workflows

Ecker, G. (Speaker)
19 Mar 2018

Activity: Science to ScienceTalk or oral contribution


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

Ecker, G. (Invited speaker)
13 Mar 2018

Activity: Science to ScienceTalk or oral contribution


Linking open data - from transporter interaction profiles to toxicity prediction

Ecker, G. (Invited speaker)
20 Sep 2017

Activity: Science to ScienceTalk or oral contribution


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

Ecker, G. (Invited speaker)
18 Sep 2017

Activity: Science to ScienceTalk or oral contribution


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

Ecker, G. (Invited speaker)
7 Aug 2017

Activity: Science to ScienceTalk or oral contribution


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

Ecker, G. (Invited speaker)
23 May 2017

Activity: Science to ScienceTalk or oral contribution


Innovative Medicines Initiative - From semantic data integration to risk assessment

Ecker, G. (Invited speaker)
5 Apr 2017

Activity: Science to ScienceTalk or oral contribution


Leveraging open data for development of ABC-transporter inhibitors

Ecker, G. (Invited speaker)
27 Mar 2017

Activity: Science to ScienceTalk or oral contribution


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

Ecker, G. (Invited speaker)
21 Mar 2017

Activity: Science to ScienceTalk or oral contribution


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

Ecker, G. (Invited speaker)
15 Mar 2017

Activity: Science to ScienceTalk or oral contribution


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

Ecker, G. (Invited speaker)
9 Feb 2017

Activity: Science to ScienceTalk or oral contribution


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

Ecker, G. (Invited speaker)
3 Feb 2017

Activity: Science to ScienceTalk or oral contribution


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

Ecker, G. (Invited speaker)
19 Jan 2017

Activity: Science to ScienceTalk or oral contribution


Open Innovation in the Age of Big Data

Ecker, G. (Invited speaker)
17 Nov 2016

Activity: OtherTalk or oral contribution


Exploiting Linked Open Data - the Power of Workflows

Ecker, G. (Invited speaker)
12 Apr 2016

Activity: OtherTalk or oral contribution


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

Ecker, G. (Invited speaker)
4 Nov 2014

Activity: OtherTalk or oral contribution


the Open PHACTS Discovery Platform - Semantic data integration in Pharmacoinformatics

Ecker, G. (Invited speaker)
26 Sep 2014

Activity: OtherTalk or oral contribution



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

Ecker, G. (Invited speaker)
8 Sep 2014

Activity: OtherTalk or oral contribution


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

Ecker, G. (Invited speaker)
4 Sep 2014

Activity: OtherTalk or oral contribution


Department für Pharmazeutische Chemie

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