Univ.-Prof. Mag. Dr. Gerhard Ecker
T: +43-1-4277-55110
M: +43-664-60277-55110
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. DOI: 10.1016/j.drudis.2017.02.002
Goldmann, D, Zdrazil, B, Digles, D & Ecker, GF 2017, 'Empowering pharmacoinformatics by linked life science data' Journal of Computer-Aided Molecular Design, Bd 31, Nr. 3, S. 319-328. DOI: 10.1007/s10822-016-9990-4
Kotsampasakou, E, Escher, SE & Ecker, GF 2017, 'Linking organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and OATP1B3) interaction profiles to hepatotoxicity - The hyperbilirubinemia use case' European Journal of Pharmaceutical Sciences, Bd 100, S. 9-16. DOI: 10.1016/j.ejps.2017.01.002
Seddik, A, Geerke, DP, Stockner, T, Holy, M, Kudlacek, O, Cozzi, NV, Ruoho, AE, Sitte, HH & Ecker, GF 2016, 'Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine-like Cathinones at the Dopamine Transporter' Molecular Informatics. DOI: 10.1002/minf.201600094
Montanari, F, Cseke, A, Wlcek, K & Ecker, G 2016, 'Virtual Screening of DrugBank Reveals Two Drugs as New BCRP Inhibitors' Journal of Biomolecular Screening, S. 86-93. DOI: 10.1177/1087057116657513
Sase, A, Aher, YD, Saroja, SR, Ganesan, MK, Sase, S, Holy, M, Höger, H, Bakulev, V, Ecker, GF, Langer, T, Sitte, HH, Leban, J & Lubec, G 2016, 'A heterocyclic compound CE-103 inhibits dopamine reuptake and modulates dopamine transporter and dopamine D1-D3 containing receptor complexes' Neuropharmacology, Bd 102, S. 186-196. DOI: 10.1016/j.neuropharm.2015.07.039
Schwarz, T, Montanari, F, Cseke, A, Wlcek, K, Visvader, L, Palme, S, Chiba, P, Kuchler, K, Urban, E & Ecker, G 2016, '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: chemistry enabling drug discovery, Bd 11, Nr. 12, S. 1380-1394. DOI: 10.1002/cmdc.201500592
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, Bd 13, Nr. 1, S. 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, Bd 89, Nr. 1, S. 165-175. DOI: 10.1124/mol.115.101394
Montanari, F, Zdrazil, B, Digles, D & Ecker, GF 2016, 'Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning' Journal of Cheminformatics, Bd 8, S. 7. DOI: 10.1186/s13321-016-0121-y
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, Bd 7, Nr. 6, S. 1237-1244. DOI: 10.1039/c6md00065g
Zdrazil, B, Hellsberg, E, Viereck, M & Ecker, GF 2016, 'From linked open data to molecular interaction: Studying selectivity trends for ligands of the human serotonin and dopamine transporter' MedChemComm, Bd 7, Nr. 9, S. 1819-1831. DOI: 10.1039/c6md00207b
Puthenkalam, R, Hieckel, M, Simeone, X, Suwattanasophon, C, Feldbauer, RV, Ecker, GF & Ernst, M 2016, 'Structural Studies of GABAA Receptor Binding Sites: Which Experimental Structure Tells us What?' Frontiers in molecular neuroscience, Bd 9, S. 44. DOI: 10.3389/fnmol.2016.00044
Kotsampasakou, E, Jäger, W & Ecker, GF 2015, 'Identification of Novel Inhibitors of Organic Anion Transporting Polypeptides 1B1 and 1B3 (OATP1B1 and OATP1B3) Using a Consensus Vote of Six Classification Models' Molecular Pharmaceutics, Bd 12, Nr. 12, S. 4395-404. DOI: 10.1021/acs.molpharmaceut.5b00583
Venkatesan, S, Saha, K, Sohail, A, Sandtner, W, Freissmuth, M, Ecker, GF, Sitte, HH & Stockner, T 2015, 'Refinement of the Central Steps of Substrate Transport by the Aspartate Transporter GltPh: Elucidating the Role of the Na2 Sodium Binding Site' PLoS Computational Biology, Bd 11, Nr. 10, S. e1004551. DOI: 10.1371/journal.pcbi.1004551
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, Bd 6, Nr. 9, S. 1591-9. DOI: 10.1021/acschemneuro.5b00150
Blaschke, M, McKinnon, R, Nguyen, CH, Holzner, S, Zehl, M, Atanasov, AG, Schelch, K, Krieger, S, Diaz, R, Frisch, R, Feistel, B, Jäger, W, Ecker, GF, Dirsch, VM, Grusch, M, Zupko, I, Urban, E, Kopp, B & Krupitza, G 2015, 'A eudesmane-type sesquiterpene isolated from Pluchea odorata (L.) Cass. combats three hallmarks of cancer cells: Unrestricted proliferation, escape from apoptosis and early metastatic outgrowth in vitro' Mutation Research: fundamental and molecular mechanisms of mutagenesis, Bd 777, S. 79-90. DOI: 10.1016/j.mrfmmm.2015.04.011
Richter, L & Ecker, GF 2015, 'Medicinal chemistry in the era of big data' Drug Discovery Today: Technologies, Bd 14, S. 37-41. DOI: 10.1016/j.ddtec.2015.06.001
Montanari, F & Ecker, GF 2015, 'Prediction of drug-ABC-transporter interaction--Recent advances and future challenges' Advanced Drug Delivery Reviews, Bd 86, S. 17-26. DOI: 10.1016/j.addr.2015.03.001
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, Bd 34, Nr. 6-7, S. 477-484. DOI: 10.1002/minf.201400193
Hellsberg, E, Montanari, F & Ecker, GF 2015, 'The ABC of Phytohormone Translocation' Planta Medica: natural products and medicinal plant research, Bd 81, Nr. 6, S. 474-87. DOI: 10.1055/s-0035-1545880
Baumann, K, Ecker, GF, Mestres, J & Schneider, G 2015, 'Systems Approaches and Big Data in Molecular Informatics' Molecular Informatics, Bd 34, Nr. 1, S. 2-2. DOI: 10.1002/minf.201580131
Neudorfer, C, Seddik, A, Shanab, K, Jurik, A, Rami-Mark, C, Holzer, W, Ecker, G, Mitterhauser, M, Wadsak, W & Spreitzer, H 2015, 'Synthesis and in Silico Evaluation of Novel Compounds for PET-Based Investigations of the Norepinephrine Transporter' Molecules: a journal of synthetic organic and natural product chemistry, Bd 20, Nr. 1, S. 1712-1730. DOI: 10.3390/molecules20011712
Saha, K, Partilla, JS, Lehner, KR, Seddik, A, Stockner, T, Holy, M, Sandtner, W, Ecker, GF, Sitte, HH & Baumann, MH 2015, ''Second Generation' Mephedrone Analogs, 4-MEC and 4-MePPP, Differentially Affect Monoamine Transporter Function' Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology, S. 1321. DOI: 10.1038/npp.2014.325
Jurik, A, Zdrazil, B, Holy, M, Stockner, T, Sitte, HH & Ecker, G 2015, 'A Binding Mode Hypothesis of Tiagabine Confirms Liothyronine Effect on γ-Aminobutyric Acid Transporter 1 (GAT1)' Journal of Medicinal Chemistry, Bd 58, Nr. 5. DOI: 10.1021/jm5015428
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, S. 2480. DOI: 10.1016/j.bmc.2015.03.060
Goldmann, D, Pakfeifer, P, Hering, S & Ecker, GF 2015, 'Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening' Future Medicinal Chemistry, Bd 7, Nr. 3, S. 243-56. DOI: 10.4155/fmc.14.168
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, Bd 9, Nr. 12, S. e115460. DOI: 10.1371/journal.pone.0115460
Neudorfer, C, Shanab, K, Jurik, A, Schreiber, V, Neudorfer, C, Vraka, C, Schirmer, E, Holzer, W, Ecker, G, Mitterhauser, M, Wadsak, W & Spreitzer, H 2014, 'Development of potential selective and reversible pyrazoline based MAO-B inhibitors as MAO-B PET tracer precursors and reference substances for the early detection of Alzheimer's disease' Bioorganic & Medicinal Chemistry Letters, Bd 24, Nr. 18, S. 4490-4495. DOI: 10.1016/j.bmcl.2014.07.085
Michl, J, Scharinger, C, Zauner, M, Kasper, S, Freissmuth, M, Sitte, HH, Ecker, GF & Pezawas, L 2014, 'A multivariate approach linking reported side effects of clinical antidepressant and antipsychotic trials to in vitro binding affinities' European Neuropsychopharmacology, Bd 24, Nr. 9, S. 1463-1474. DOI: 10.1016/j.euroneuro.2014.06.013
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, Bd 57, Nr. 13, S. 5602-5619. DOI: 10.1021/jm5002277
Hofmaier, T, Luf, A, Seddik, A, Stockner, T, Holy, M, Freissmuth, M, Ecker, GF, Schmid, R, Sitte, HH & Kudlacek, O 2014, 'Aminorex, a metabolite of the cocaine adulterant levamisole, exerts amphetamine like actions at monoamine transporters' Neurochemistry International, Bd 73, S. 32-41. DOI: 10.1016/j.neuint.2013.11.010
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, Bd 11, Nr. 6, S. 1727-1738. DOI: 10.1021/mp400713v
Viereck, M, Gaulton, A, Digles, D & Ecker, GF 2014, 'Transporter taxonomy - a comparison of different transport protein classification schemes' Drug Discovery Today: Technologies, Bd 12, S. e37-46. DOI: 10.1016/j.ddtec.2014.03.004
Pinto, M, Digles, D & Ecker, GF 2014, 'Computational models for predicting the interaction with ABC transporters' Drug Discovery Today: Technologies, Bd 12, S. e69-77. DOI: 10.1016/j.ddtec.2014.03.007
Ecker, GF 2014, 'Transmembrane drug transporter - taxonomy, assays, and their role in drug discovery' Drug Discovery Today: Technologies, Bd 12, S. e35-6. DOI: 10.1016/j.ddtec.2014.04.002
Carrió, P, Pinto, M, Ecker, G, Sanz, F & Pastor, M 2014, 'Applicability Domain ANalysis (ADAN): a robust method for assessing the reliability of drug property predictions' Journal of Chemical Information and Modeling, Bd 54, Nr. 5, S. 1500-11. DOI: 10.1021/ci500172z
Montanari, F & Ecker, G 2014, 'BCRP Inhibition: from Data Collection to Ligand-Based Modeling' Molecular Informatics, Bd 33, Nr. 5, S. 322-331. DOI: 10.1002/minf.201400012
Dossetter, AG, Ecker, G, Laverty, H & Overington, J 2014, ''Big data' in pharmaceutical science: challenges and opportunities' Future Medicinal Chemistry, Bd 6, Nr. 8, S. 857-64. DOI: 10.4155/fmc.14.45
Parveen, Z, Brunhofer, G, Jabeen, I, Erker, T, Chiba, P & Ecker, GF 2014, 'Synthesis, biological evaluation and 3D-QSAR studies of new chalcone derivatives as inhibitors of human P-glycoprotein' Bioorganic & Medicinal Chemistry, Bd 22, Nr. 7, S. 2311-2319. DOI: 10.1016/j.bmc.2014.02.005
Goldmann, D, Montanari, F, Richter, L, Zdrazil, B & Ecker, GF 2014, 'Exploiting open data: a new era in pharmacoinformatics' Future Medicinal Chemistry, Bd 6, Nr. 5, S. 503-14. DOI: 10.4155/fmc.14.13
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, Bd 85, Nr. 3, S. 420-428. DOI: 10.1124/mol.113.088526
Saxena, P, Linder, T, Stary-Weinzinger, A, IJzerman, AP, Timin, E, Ecker, GF & Hering, S 2014, 'Insights into Molecular Basis of hERG Inhibition by Studying a Library of Dofetilide Derivatives' Biophysical Journal, Bd 106, Nr. 2, S. 138A-138A.
Venkatesan, S, Sohail, A, Saha, K, Ecker, G, Stockner, T, Sandtner, W & Sitte, H 2014, 'The Aspartate Transporter in Motion - Combining Steered Molecular Dynamics with Lanthanide Resonance Energy Transfer based Distance Measurements' Biophysical Journal, Bd 106, Nr. 2, S. 366A-366A.
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, Bd 106, Nr. 2, S. 289A-289A.
Klepsch, F, Poongavanam, V & Ecker, GF 2014, 'Ligand and Structure-Based Classification Models for Prediction of P-Glycoprotein Inhibitors' Journal of Chemical Information and Modeling, Bd 54, Nr. 1, S. 218-229. DOI: 10.1021/ci400289j
Baumann, K, Ecker, GF, Mestres, J & Schneider, G 2014, 'Molecular Informatics Going "Fully Online"' Molecular Informatics, Bd 33, Nr. 1, S. 2-2. DOI: 10.1002/minf.201480131
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 (Hrsg.), Membrane Transport Mechanism: 3D Structure and Beyond. Bd. 17, Springer-Verlag Berlin-Heidelberg, S. 99-120.
Jurik, A, Clausen, RP, Stockner, T, Sitte, HH & Ecker, G 2014, 'Probing mGAT1/ mGAT2 selectivity by a novel series of tool compounds' 7th SFB Annual Symposium, Österreich, 8/09/14 - 10/09/14,.
Jurik, A, Zdrazil, B, Holy, M, Sitte, HH & Ecker, G 2014, 'Analyse der molekularen Basis der GABA Transporter Inhibition' 47.Wissenschaftliche Fortbildungswoche der Österreichischen Apothekerkammer, Schladming, Österreich, 23/02/14,.
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Department für Pharmazeutische Chemie

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T: +43-1-4277-55110
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