Works by Ecker, Gerhard F.

Results: 80

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

Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine-like Cathinones at the Dopamine Transporter.

Published in:

Molecular Informatics, 2017, v. 36, n. 5/6, p. n/a, doi. 10.1002/minf.201600094

By:

Seddik, Amir;
Geerke, Daan P.;
Stockner, Thomas;
Holy, Marion;
Kudlacek, Oliver;
Cozzi, Nicholas V.;
Ruoho, Arnold E.;
Sitte, Harald H.;
Ecker, Gerhard F.

Publication type:

Article

Molecular Informatics: From Models to Systems and Beyond.

Published in:

2016

By:

Baumann, Knut;
Ecker, Gerhard F.;
Mestres, Jordi;
Schneider, Gisbert

Publication type:

Editorial

Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project.

Published in:

Molecular Informatics, 2015, v. 34, n. 6/7, p. 477, doi. 10.1002/minf.201400193

By:

Sanz, Ferran;
Carrió, Pau;
López, Oriol;
Capoferri, Luigi;
Kooi, Derk P.;
Vermeulen, Nico P. E.;
Geerke, Daan P.;
Montanari, Floriane;
Ecker, Gerhard F.;
Schwab, Christof H.;
Kleinöder, Thomas;
Magdziarz, Tomasz;
Pastor, Manuel

Publication type:

Article

BCRP Inhibition: from Data Collection to Ligand-Based Modeling.

Published in:

Molecular Informatics, 2014, v. 33, n. 5, p. 322, doi. 10.1002/minf.201400012

By:

Montanari, Floriane;
Ecker, Gerhard F.

Publication type:

Article

Molecular Informatics Going 'Fully Online'.

Published in:

Molecular Informatics, 2014, v. 33, n. 1, p. 2, doi. 10.1002/minf.201480131

By:

Baumann, Knut;
Ecker, Gerhard F.;
Mestres, Jordi;
Schneider, Gisbert

Publication type:

Article

How Far Could We Go with Open Data - A Case Study for TRPV1 Antagonists.

Published in:

Molecular Informatics, 2013, v. 32, n. 5/6, p. 555, doi. 10.1002/minf.201300019

By:

Tsareva, Daria A.;
Ecker, Gerhard F.

Publication type:

Article

Classification of High-Activity Tiagabine Analogs by Binary QSAR Modeling.

Published in:

Molecular Informatics, 2013, v. 32, n. 5/6, p. 415, doi. 10.1002/minf.201300020

By:

Jurik, Andreas;
Reicherstorfer, Regina;
Zdrazil, Barbara;
Ecker, Gerhard F.

Publication type:

Article

Probing the Selectivity of Monoamine Transporter Substrates by Means of Molecular Modeling.

Published in:

Molecular Informatics, 2013, v. 32, n. 5/6, p. 409, doi. 10.1002/minf.201300013

By:

Seddik, Amir;
Holy, Marion;
Weissensteiner, René;
Zdrazil, Barbara;
Sitte, Harald H.;
Ecker, Gerhard F.

Publication type:

Article

Editorial: Sustained Success of Molecular Informatics.

Published in:

Molecular Informatics, 2013, v. 32, n. 1, p. 3, doi. 10.1002/minf.201380132

By:

Baumann, Knut;
Ecker, Gerhard F.;
Mestres, Jordi;
Schneider, Gisbert

Publication type:

Article

Open Innovation in Drug Discovery.

Published in:

Molecular Informatics, 2012, v. 31, n. 8, p. 519, doi. 10.1002/minf.201280004

By:

Ecker, Gerhard F.;
Williams-Jones, Bryn

Publication type:

Article

An In Silico Classification Model for Putative ABCC2 Substrates.

Published in:

Molecular Informatics, 2012, v. 31, n. 8, p. 547, doi. 10.1002/minf.201200049

By:

Pinto, Marta;
Trauner, Michael;
Ecker, Gerhard F.

Publication type:

Article

Taking Open Innovation to the Molecular Level - Strengths and Limitations.

Published in:

Molecular Informatics, 2012, v. 31, n. 8, p. 528, doi. 10.1002/minf.201200014

By:

Zdrazil, Barbara;
Blomberg, Niklas;
Ecker, Gerhard F.

Publication type:

Article

Annotating Human P-Glycoprotein Bioassay Data.

Published in:

Molecular Informatics, 2012, v. 31, n. 8, p. 599, doi. 10.1002/minf.201200059

By:

Zdrazil, Barbara;
Pinto, Marta;
Vasanthanathan, Poongavanam;
Williams, Antony J.;
Balderud, Linda Zander;
Engkvist, Ola;
Chichester, Christine;
Hersey, Anne;
Overington, John P.;
Ecker, Gerhard F.

Publication type:

Article

Self-Organizing Maps for In Silico Screening and Data Visualization.

Published in:

Molecular Informatics, 2011, v. 30, n. 10, p. 838, doi. 10.1002/minf.201100082

By:

Digles, Daniela;
Ecker, Gerhard F.

Publication type:

Article

Impact of the Recent Mouse P-Glycoprotein Structure for Structure-Based Ligand Design.

Published in:

Molecular Informatics, 2010, v. 29, n. 4, p. 276, doi. 10.1002/minf.201000017

By:

Klepsch, Freya;
Ecker, Gerhard F.

Publication type:

Article

Ensemble Rule-Based Classification of Substrates of the Human ABC-Transporter ABCB1 Using Simple Physicochemical Descriptors.

Published in:

Molecular Informatics, 2010, v. 29, n. 3, p. 233, doi. 10.1002/minf.200900079

By:

Demel, Michael A.;
Kraemer, Oliver;
Ettmayer, Peter;
Haaksma, Eric;
Ecker, Gerhard F.

Publication type:

Article

Molecular Informatics - From Models to Molecules and Systems.

Published in:

Molecular Informatics, 2010, v. 29, n. 1/2, p. 9, doi. 10.1002/minf.201000271

By:

Baumann, Knut;
Ecker, Gerhard F.;
Mestres, Jordi;
Schneider, Gisbert

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

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

Published in:

2012

By:

Pinto, Marta;
Ecker, Gerhard F.

Publication type:

Abstract

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

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

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

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

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

Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study.

Published in:

International Journal of Molecular Sciences, 2024, v. 25, n. 20, p. 11154, doi. 10.3390/ijms252011154

By:

Ortega-Vallbona, Rita;
Palomino-Schätzlein, Martina;
Tolosa, Laia;
Benfenati, Emilio;
Ecker, Gerhard F.;
Gozalbes, Rafael;
Serrano-Candelas, Eva

Publication type:

Article

Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 17, p. 13170, doi. 10.3390/ijms241713170

By:

Grillberger, Karin;
Cöllen, Eike;
Trivisani, Claudia Immacolata;
Blum, Jonathan;
Leist, Marcel;
Ecker, Gerhard F.

Publication type:

Article

Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods.

Published in:

International Journal of Molecular Sciences, 2019, v. 20, n. 1, p. 27, doi. 10.3390/ijms20010027

By:

Singh, Natesh;
Scalise, Mariafrancesca;
Galluccio, Michele;
Wieder, Marcus;
Seidel, Thomas;
Langer, Thierry;
Indiveri, Cesare;
Ecker, Gerhard F.

Publication type:

Article

Insights into the Structure, Function, and Ligand Discovery of the Large Neutral Amino Acid Transporter 1, LAT1.

Published in:

International Journal of Molecular Sciences, 2018, v. 19, n. 5, p. 1278, doi. 10.3390/ijms19051278

By:

Singh, Natesh;
Ecker, Gerhard F.

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

Exploring diverse approaches for predicting interferon-gamma release: utilizing MHC class II and peptide sequences.

Published in:

Briefings in Bioinformatics, 2025, v. 26, n. 2, p. 1, doi. 10.1093/bib/bbaf101

By:

Omran, Abir;
Amberg, Alexander;
Ecker, Gerhard F

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

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 GABA<sub>A</sub> 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

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

LRET-based intramolecular distance measurements in LeuT<sub>Aa</sub>.

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

'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

Studies of structural determinants of substrate binding in the Creatine Transporter (CreaT, SLC6A8) using molecular models.

Published in:

Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-63189-z

By:

Colas, Claire;
Banci, Giulia;
Martini, Riccardo;
Ecker, Gerhard F.

Publication type:

Article

Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1).

Published in:

Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-51455-8

By:

Singh, Natesh;
Villoutreix, Bruno O.;
Ecker, Gerhard F.

Publication type:

Article