Works matching AU Ecker, Gerhard F.

Results: 78

Intramolecular Distribution of Hydrophobicity Influences Pharmacological Activity of Propafenone-type MDR Modulators.

Published in:

Archiv der Pharmazie, 2004, v. 337, n. 6, p. 328, doi. 10.1002/ardp.200300862

By:

Karin Pleban;
Claudia Hoffer;
Stephan Kopp;
Michael Peer;
Peter Chiba;
Gerhard F. Ecker

Publication type:

Article

Synthesis and Multidrug-Resistance Modulating Activity of a Series of Thienothiazines.

Published in:

Archiv der Pharmazie, 2002, v. 335, n. 5, p. 223, doi. 10.1002/1521-4184(200205)335:5<223::AID-ARDP223>3.0.CO;2-D

By:

Chiba, Peter;
Erker, Thomas;
Galanski, Maria;
Hitzler, Manuela;
Ecker, Gerhard F.

Publication type:

Article

Identification of novel positive allosteric modulators and null modulators at the GABAA receptor α+β- interface.

Published in:

2013

By:

Varagic, Zdravko;
Wimmer, Laurin;
Schnürch, Michael;
Mihovilovic, Marko D;
Huang, Shengming;
Rallapalli, Sundari;
Cook, James M;
Mirheydari, Pantea;
Ecker, Gerhard F;
Sieghart, Werner;
Ernst, Margot

Publication type:

journal article

Identification of novel positive allosteric modulators and null modulators at the GABAA receptor α+β− interface.

Published in:

British Journal of Pharmacology, 2013, v. 169, n. 2, p. 371, doi. 10.1111/bph.12151

By:

Varagic, Zdravko;
Wimmer, Laurin;
Schnürch, Michael;
Mihovilovic, Marko D;
Huang, Shengming;
Rallapalli, Sundari;
Cook, James M;
Mirheydari, Pantea;
Ecker, Gerhard F;
Sieghart, Werner;
Ernst, Margot

Publication type:

Article

The macrocycle inhibitor landscape of SLC‐transporter.

Published in:

Molecular Informatics, 2024, v. 43, n. 5, p. 1, doi. 10.1002/minf.202300287

By:

Granulo, Nejra;
Sosnin, Sergey;
Digles, Daniela;
Ecker, Gerhard F.

Publication type:

Article

Using Jupyter Notebooks for re-training machine learning models.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00635-2

By:

Smajić, Aljoša;
Grandits, Melanie;
Ecker, Gerhard F.

Publication type:

Article

KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00615-6

By:

Füzi, Barbara;
Malik-Sheriff, Rahuman S.;
Manners, Emma J.;
Hermjakob, Henning;
Ecker, Gerhard F.

Publication type:

Article

Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00603-w

By:

Naga, Doha;
Muster, Wolfgang;
Musvasva, Eunice;
Ecker, Gerhard F.

Publication type:

Article

COVER: conformational oversampling as data augmentation for molecules.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00420-z

By:

Hemmerich, Jennifer;
Asilar, Ece;
Ecker, Gerhard F.

Publication type:

Article

Characterization of a novel class of antimalarials and its applicability to plasmodial target identification.

Published in:

Wiener Klinische Wochenschrift, 2007, v. 119, p. 83, doi. 10.1007/s00508-007-0864-6

By:

Tasanor, Oumaporn;
Ernst, Marlies;
Thriemer, Kamala;
Ecker, Gerhard F.;
Noedl, Harald;
Chiba, Peter

Publication type:

Article

Pharmacological Characterization of a Betaine/GABA Transporter 1 (BGT1) Inhibitor Displaying an Unusual Biphasic Inhibition Profile and Anti-seizure Effects.

Published in:

Neurochemical Research, 2020, v. 45, n. 7, p. 1551, doi. 10.1007/s11064-020-03017-y

By:

Lie, Maria E. K.;
Kickinger, Stefanie;
Skovgaard-Petersen, Jonas;
Ecker, Gerhard F.;
Clausen, Rasmus P.;
Schousboe, Arne;
White, H. Steve;
Wellendorph, Petrine

Publication type:

Article

Careful Examination of a Novel Azobenzene Paroxetine Derivative and Its Interactions With Biogenic Amine Transporters.

Published in:

Journal of Neurochemistry, 2025, v. 169, n. 4, p. 1, doi. 10.1111/jnc.70068

By:

Dreier, Dominik;
Belleza, Oliver John V.;
Schlögl, Katharina;
Kickinger, Stefanie;
Hellsberg, Eva;
Mayer, Felix P.;
Sandtner, Walter;
Mikšovsky, Philipp;
Schittmayer, Matthias;
Hu, Yuntao;
Jäntsch, Kathrin;
Holy, Marion;
Ecker, Gerhard F.;
Sitte, Harald H.;
Mihovilovic, Marko D.

Publication type:

Article

Refinement of the Central Steps of Substrate Transport by the Aspartate Transporter GltPh: Elucidating the Role of the Na2 Sodium Binding Site.

Published in:

PLoS Computational Biology, 2015, v. 11, n. 10, p. 1, doi. 10.1371/journal.pcbi.1004551

By:

Venkatesan, SanthoshKannan;
Saha, Kusumika;
Sohail, Azmat;
Sandtner, Walter;
Freissmuth, Michael;
Ecker, Gerhard F.;
Sitte, Harald H.;
Stockner, Thomas

Publication type:

Article

Mutational Analysis of the High-Affinity Zinc Binding Site Validates a Refined Human Dopamine Transporter Homology Model.

Published in:

PLoS Computational Biology, 2013, v. 9, n. 2, p. 1, doi. 10.1371/journal.pcbi.1002909

By:

Stockner, Thomas;
Montgomery, Therese R.;
Kudlacek, Oliver;
Weissensteiner, Rene;
Ecker, Gerhard F.;
Freissmuth, Michael;
Sitte, Harald H.

Publication type:

Article

Exhaustive Sampling of Docking Poses Reveals Binding Hypotheses for Propafenone Type Inhibitors of P-Glycoprotein.

Published in:

PLoS Computational Biology, 2011, v. 7, n. 5, p. 1, doi. 10.1371/journal.pcbi.1002036

By:

Klepsch, Freya;
Chiba, Peter;
Ecker, Gerhard F.

Publication type:

Article

Inhibition of Neural Crest Cell Migration by Strobilurin Fungicides and Other Mitochondrial Toxicants.

Published in:

Cells (2073-4409), 2024, v. 13, n. 24, p. 2057, doi. 10.3390/cells13242057

By:

Magel, Viktoria;
Blum, Jonathan;
Dolde, Xenia;
Leisner, Heidrun;
Grillberger, Karin;
Khalidi, Hiba;
Gardner, Iain;
Ecker, Gerhard F.;
Pallocca, Giorgia;
Dreser, Nadine;
Leist, Marcel

Publication type:

Article

In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1475

By:

Hemmerich, Jennifer;
Ecker, Gerhard F.

Publication type:

Article

The Application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to Support Drug Discovery Research.

Published in:

PLoS ONE, 2014, v. 9, n. 12, p. 1, doi. 10.1371/journal.pone.0115460

By:

Ratnam, Joseline;
Zdrazil, Barbara;
Digles, Daniela;
Cuadrado-Rodriguez, Emiliano;
Neefs, Jean-Marc;
Tipney, Hannah;
Siebes, Ronald;
Waagmeester, Andra;
Bradley, Glyn;
Chau, Chau Han;
Richter, Lars;
Brea, Jose;
Evelo, Chris T.;
Jacoby, Edgar;
Senger, Stefan;
Loza, Maria Isabel;
Ecker, Gerhard F.;
Chichester, Christine

Publication type:

Article

LRET-based intramolecular distance measurements in LeuTAa.

Published in:

2011

By:

Sohail, Azmat;
Stolt-Bergner, Peggy;
Ecker, Gerhard F;
Freissmuth, Michael;
Stockner, Thomas;
Sitte, Harald H;
Sandtner, Walter

Publication type:

Abstract

Amphetamine actions rely on the availability of phosphatidylinositol-4,5-bisphosphate.

Published in:

2011

By:

Buchmayer, Florian;
Schicker, Klaus;
Stübiger, Gerald;
Hamilton, Peter J;
Geier, Petra;
Jurik, Andreas;
Weissensteiner, René;
Steinkellner, Thomas;
Matthies, Heinrich J;
Montgomery, Therese;
Winkler, Marie-Therese;
Yang, Jae-Won;
Holy, Marion;
Ecker, Gerhard F;
Galli, Aurelio;
Bochkov, Valery;
Boehm, Stefan;
Sitte, Harald H

Publication type:

Abstract

Luminescence resonance energy transfer-based intramolecular distance measurements in leucine transporter from Aquifex aeolicus.

Published in:

2010

By:

Sohail, Azmat;
Stolt-Bergner, Peggy;
Ecker, Gerhard F.;
Freissmuth, Michael;
Sitte, Harald;
Sandtner, Walter

Publication type:

Abstract

Selective serotonin reuptake inhibitor-induced cell death: in search of a mechanism.

Published in:

2010

By:

Glöckel, Christina;
Minichsdorfer, Christoph;
Ecker, Gerhard F.;
Freissmuth, Michael

Publication type:

Abstract

The high-affinity binding site for tricyclic antidepressants resides in the outer vestibule of the serotonin transporter.

Published in:

2010

By:

Sarker, Subhodeep;
Weissensteiner, René;
Steiner, Ilka;
Sitte, Harald H.;
Ecker, Gerhard F.;
Freissmuth, Michael;
Sucic, Sonja

Publication type:

Abstract

Mutations in the amino-terminus impair amphetamine-induced efflux by inducing inward-facing conformations of the serotonin transporter.

Published in:

BMC Pharmacology, 2009, v. 9, p. 1, doi. 10.1186/1471-2210-9-S2-A12

By:

Sucic, Sonja;
Dallinger, Stephan;
Zdrazil, Barbara;
Kudlacek, Oliver;
Sandtner, Walter;
Ecker, Gerhard F;
Freissmuth, Michael;
Sitte, Harald H.

Publication type:

Article

Data-driven homology modelling of P-glycoprotein in the ATP-bound state indicates flexibility of the transmembrane domains.

Published in:

FEBS Journal, 2009, v. 276, n. 4, p. 964, doi. 10.1111/j.1742-4658.2008.06832.x

By:

Stockner, Thomas;
de Vries, Sjoerd J.;
Bonvin, Alexandre M. J. J.;
Ecker, Gerhard F.;
Chiba, Peter

Publication type:

Article

Comparing the performance of meta-classifiers—a case study on selected imbalanced data sets relevant for prediction of liver toxicity.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 5, p. 583, doi. 10.1007/s10822-018-0116-z

By:

Jain, Sankalp;
Kotsampasakou, Eleni;
Ecker, Gerhard F.

Publication type:

Article

Similarity-based descriptors (SIBAR) – A tool for safe exchange of chemical information?

Published in:

Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 9/10, p. 687, doi. 10.1007/s10822-005-9000-8

By:

Kaiser, Dominik;
Zdrazil, Barbara;
Ecker, Gerhard F.

Publication type:

Article

Path4Drug: Data Science Workflow for Identification of Tissue-Specific Biological Pathways Modulated by Toxic Drugs.

Published in:

Frontiers in Pharmacology, 2021, v. 12, p. 1, doi. 10.3389/fphar.2021.708296

By:

Füzi, Barbara;
Gurinova, Jana;
Hermjakob, Henning;
Ecker, Gerhard F.;
Sheriff, Rahuman

Publication type:

Article

Effects of Hydroxylated Mephedrone Metabolites on Monoamine Transporter Activity in vitro.

Published in:

Frontiers in Pharmacology, 2021, v. 11, p. N.PAG, doi. 10.3389/fphar.2021.654061

By:

Niello, Marco;
Cintulová, Daniela;
Raithmayr, Philip;
Holy, Marion;
Jäntsch, Kathrin;
Colas, Claire;
Ecker, Gerhard F.;
Sitte, Harald H.;
Mihovilovic, Marko D.

Publication type:

Article

Predicting Ligand Interactions with ABC Transporters in ADME.

Published in:

Chemistry & Biodiversity, 2009, v. 6, n. 11, p. 1960, doi. 10.1002/cbdv.200900138

By:

Demel, Michael A.;
Krämer, O.;
Ettmayer, Peter;
Haaksma, Eric E. J.;
Ecker, Gerhard F.

Publication type:

Article

A structural model of the human serotonin transporter in an outward-occluded state.

Published in:

PLoS ONE, 2019, v. 14, n. 6, p. 1, doi. 10.1371/journal.pone.0217377

By:

Hellsberg, Eva;
Ecker, Gerhard F.;
Stary-Weinzinger, Anna;
Forrest, Lucy R.

Publication type:

Article

Bioactivity descriptors for in vivo toxicity prediction: now and the future.

Published in:

2024

By:

Helmke, Palle;
Füzi, Barbara;
Ecker, Gerhard F.

Publication type:

Editorial

Acute effects of the imidacloprid metabolite desnitro-imidacloprid on human nACh receptors relevant for neuronal signaling.

Published in:

Archives of Toxicology, 2021, v. 95, n. 12, p. 3695, doi. 10.1007/s00204-021-03168-z

By:

Loser, Dominik;
Grillberger, Karin;
Hinojosa, Maria G.;
Blum, Jonathan;
Haufe, Yves;
Danker, Timm;
Johansson, Ylva;
Möller, Clemens;
Nicke, Annette;
Bennekou, Susanne H.;
Gardner, Iain;
Bauch, Caroline;
Walker, Paul;
Forsby, Anna;
Ecker, Gerhard F.;
Kraushaar, Udo;
Leist, Marcel

Publication type:

Article

Functional alterations by a subgroup of neonicotinoid pesticides in human dopaminergic neurons.

Published in:

Archives of Toxicology, 2021, v. 95, n. 6, p. 2081, doi. 10.1007/s00204-021-03031-1

By:

Loser, Dominik;
Hinojosa, Maria G.;
Blum, Jonathan;
Schaefer, Jasmin;
Brüll, Markus;
Johansson, Ylva;
Suciu, Ilinca;
Grillberger, Karin;
Danker, Timm;
Möller, Clemens;
Gardner, Iain;
Ecker, Gerhard F.;
Bennekou, Susanne H.;
Forsby, Anna;
Kraushaar, Udo;
Leist, Marcel

Publication type:

Article

ATP modulates SLC7A5 (LAT1) synergistically with cholesterol.

Published in:

Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-73757-y

By:

Cosco, Jessica;
Scalise, Mariafrancesca;
Colas, Claire;
Galluccio, Michele;
Martini, Riccardo;
Rovella, Filomena;
Mazza, Tiziano;
Ecker, Gerhard F.;
Indiveri, Cesare

Publication type:

Article

Exploring the molecular determinants for subtype-selectivity of 2-amino-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid analogs as betaine/GABA transporter 1 (BGT1) substrate-inhibitors.

Published in:

Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-69908-w

By:

Kickinger, Stefanie;
Al-Khawaja, Anas;
Haugaard, Anne Stæhr;
Lie, Maria E. K.;
Bavo, Francesco;
Löffler, Rebekka;
Damgaard, Maria;
Ecker, Gerhard F.;
Frølund, Bente;
Wellendorph, Petrine

Publication type:

Article

Experimental characterization of the human nonsequence- specific nucleic acid interactome.

Published in:

Genome Biology, 2013, v. 14, n. 7, p. 1, doi. 10.1186/gb-2013-14-7-r81

By:

Dürnberger, Gerhard;
Bürckstümmer, Tilmann;
Huber, Kilian;
Giambruno, Roberto;
Doerks, Tobias;
Karayel, Evren;
Burkard, Thomas R.;
Kaupe, Ines;
Müller, André C.;
Schönegger, Andreas;
Ecker, Gerhard F.;
Lohninger, Hans;
Bork, Peer;
Bennett, Keiryn L.;
Superti-Furga, Giulio;
Colinge, Jacques

Publication type:

Article

Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0121-y

By:

Montanari, Floriane;
Zdrazil, Barbara;
Digles, Daniela;
Ecker, Gerhard F.

Publication type:

Article

Pairwise structural comparison of tiagabine analogs gives new insights into their protein binding modes.

Published in:

2013

By:

Zdrazil, Barbara;
Jurik, Andreas;
Sitte, Harald H.;
Ecker, Gerhard F.

Publication type:

Conference Paper/Materials

Insights into binding events of GABA- and Tiagabine- analogues in the Gamma- Aminobutyric Acid Transporter 1 by means of Molecular Modelling.

Published in:

2012

By:

Zdrazil, Barbara;
Jurik, Andreas;
Reicherstorfer, Regina;
Stockner, Thomas;
Sitte, Harald H.;
Ecker, Gerhard F.

Publication type:

Abstract

A computational model for predicting the transport of compounds by ABCC2.

Published in:

2012

By:

Pinto, Marta;
Ecker, Gerhard F.

Publication type:

Abstract

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).

Published in:

ChemMedChem, 2016, v. 11, n. 12, p. 1380, doi. 10.1002/cmdc.201500592

By:

Schwarz, Theresa;
Montanari, Floriane;
Cseke, Anna;
Wlcek, Katrin;
Visvader, Lene;
Palme, Sarah;
Chiba, Peter;
Kuchler, Karl;
Urban, Ernst;
Ecker, Gerhard F.

Publication type:

Article

Multispecificity of Drug Transporters: Probing Inhibitor Selectivity for the Human Drug Efflux Transporters ABCB1 and ABCG2.

Published in:

ChemMedChem, 2007, v. 2, n. 12, p. 1783, doi. 10.1002/cmdc.200700160

By:

Cramer, Joerg;
Kopp, Stephan;
Bates, Susan E.;
Chiba, Peter;
Ecker, Gerhard F.

Publication type:

Article

'Second-Generation' Mephedrone Analogs, 4-MEC and 4-MePPP, Differentially Affect Monoamine Transporter Function.

Published in:

Neuropsychopharmacology, 2015, v. 40, n. 6, p. 1321, doi. 10.1038/npp.2014.325

By:

Saha, Kusumika;
Partilla, John S;
Lehner, Kurt R;
Seddik, Amir;
Stockner, Thomas;
Holy, Marion;
Sandtner, Walter;
Ecker, Gerhard F;
Sitte, Harald H;
Baumann, Michael H

Publication type:

Article

New Approach Methods (NAMs) Supporting Read-Across: Two Neurotoxicity AOP-based IATA Case Studies.

Published in:

Altex, 2021, v. 38, n. 4, p. 615, doi. 10.14573/altex.2103051

By:

van der Stel, Wanda;
Carta, Giada;
Eakins, Julie;
Delp, Johannes;
Suciu, Ilinca;
Forsby, Anna;
Cediel-Ulloa, Andrea;
Attoff, Kristina;
Troger, Florentina;
Kamp, Hennicke;
Gardner, Iain;
Zdrazil, Barbara;
Moné, Martijn J.;
Ecker, Gerhard F.;
Pastor, Manuel;
Gómez-Tamayo, Jose Carlos;
White, Andrew;
Danen, Erik H. J.;
Leist, Marcel;
Walker, Paul

Publication type:

Article

Classification Models for hERG Inhibitors by Counter-Propagation Neural Networks.

Published in:

Chemical Biology & Drug Design, 2008, v. 72, n. 4, p. 279, doi. 10.1111/j.1747-0285.2008.00705.x

By:

Khac-Minh Thai;
Ecker, Gerhard F.

Publication type:

Article

Coexistence of passive and carrier-mediated processes in drug transport.

Published in:

2010

By:

Sugano, Kiyohiko;
Kansy, Manfred;
Artursson, Per;
Avdeef, Alex;
Bendels, Stefanie;
Di, Li;
Ecker, Gerhard F.;
Faller, Bernard;
Fischer, Holger;
Gerebtzoff, Grégori;
Lennernaes, Hans;
Senner, Frank;
Gerebtzoff, Grégori

Publication type:

journal article

Diazepam-bound GABAA receptor models identify new benzodiazepine binding-site ligands.

Published in:

Nature Chemical Biology, 2012, v. 8, n. 5, p. 455, doi. 10.1038/nchembio.917

By:

Richter, Lars;
de Graaf, Chris;
Sieghart, Werner;
Varagic, Zdravko;
Mörzinger, Martina;
de Esch, Iwan J P;
Ecker, Gerhard F;
Ernst, Margot

Publication type:

Article

A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance.

Published in:

Molecules, 2023, v. 28, n. 2, p. 495, doi. 10.3390/molecules28020495

By:

Huang, Jiahui;
Ecker, Gerhard F.

Publication type:

Article

Development of new Kir2.1 channel openers from propafenone analogues.

Published in:

British Journal of Pharmacology, 2025, v. 182, n. 3, p. 633, doi. 10.1111/bph.17377

By:

Li, Encan;
Boujeddaine, Najla;
Houtman, Marien J. C.;
Maas, Renee G. C.;
Sluijter, Joost P. G.;
Ecker, Gerhard F.;
Stary‐Weinzinger, Anna;
van Ham, Willem B.;
van der Heyden, Marcel A. G.

Publication type:

Article