Works by Ecker, Gerhard

Results: 96

Docking-Based Classification of SGLT2 Inhibitors.

Published in:

Molecules, 2025, v. 30, n. 10, p. 2179, doi. 10.3390/molecules30102179

By:

Mazoudji, Ajouan;
Ecker, Gerhard F.

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

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

Structural Insight into the In Vitro Anti-Intravasative Properties of Flavonoids.

Published in:

Scientia Pharmaceutica, 2019, v. 87, n. 3, p. 1, doi. 10.3390/scipharm87030023

By:

Eichsteininger, Julia;
Kirisits, Kerstin;
Smöch, Claudia;
Stadlbauer, Christa;
Chi Huu Nguyen;
Jäger, Walter;
Özmen, Ali;
Ecker, Gerhard;
Krupitza, Georg;
Krenn, Liselotte

Publication type:

Article

How to Solve the Problems of Docking into a Symmetric Binding Site: The Example of the hERG Channel.

Published in:

Scientia Pharmaceutica, 2013, v. 8, n. 3, p. 677, doi. 10.3797/scipharm.1307-01

By:

SCHIESARO, Andrea;
RICHTER, Lars;
ECKER, Gerhard F.

Publication type:

Article

How to Solve the Problems of Docking into a Symmetric Binding Site: The Example of the hERG Channel.

Published in:

Scientia Pharmaceutica, 2013, v. 81, n. 3, p. 677, doi. 10.3797/scipharm.1307-01

By:

SCHIESARO, Andrea;
RICHTER, Lars;
ECKER, Gerhard F.

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

A Combined Hansch/Free-Wilson Approach as Predictive Tool in QSAR Studies on Propafenone-Type Modulators of Multidrug Resistance.

Published in:

Archiv der Pharmazie, 1998, v. 331, n. 7/8, p. 233, doi. 10.1002/(SICI)1521-4184(199807)331:7/8<233::AID-ARDP233>3.0.CO;2-2

By:

Tmej, Claudia;
Chiba, Peter;
Huber, Mario;
Richter, Elisabeth;
Hitzler, Manuela;
Schaper, Klaus-Jürgen;
Ecker, Gerhard

Publication type:

Article

Studies on Propafenone-type Modulators of Multidrug-Resistance IV: Synthesis and Pharmacological Activity of 5-Hydroxy and 5-Benzyloxy Derivatives.

Published in:

Archiv der Pharmazie, 1997, v. 330, n. 11, p. 343, doi. 10.1002/ardp.19973301105

By:

Chiba, Peter;
Tell, Barbara;
Jäger, Walter;
Richter, Elisabeth;
Hitzlera, Manuela;
Ecker, Gerhard

Publication type:

Article

Ein Verfahren zur Synthese der Enantiomere von Propafenon.

Published in:

Archiv der Pharmazie, 1994, v. 327, n. 11, p. 691, doi. 10.1002/ardp.19943271104

By:

Ecker, Gerhard;
Fleischhacker, Wilhelm;
Noe, Christian R.

Publication type:

Article

Physiological quality of citrandarins, Poncirus trifoliata and Sunki mandarin seeds.

Published in:

Comunicata Scientiae, 2019, v. 10, n. 4, p. 461, doi. 10.14295/CS.v10i4.3138

By:

Marluci da Conceição, Patrícia;
Alves de Azevedo, Fernando;
Vitor Ecker, Gerhard;
Morelli, Marilia;
Cristofani-Yaly, Mariangela

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

Systematic screening identifies ABCG2 as critical factor underlying synergy of kinase inhibitors with transcriptional CDK inhibitors.

Published in:

Breast Cancer Research, 2023, v. 25, n. 1, p. 1, doi. 10.1186/s13058-023-01648-x

By:

van der Noord, Vera E.;
van der Stel, Wanda;
Louwerens, Gijs;
Verhoeven, Danielle;
Kuiken, Hendrik J.;
Lieftink, Cor;
Grandits, Melanie;
Ecker, Gerhard F.;
Beijersbergen, Roderick L.;
Bouwman, Peter;
Le Dévédec, Sylvia E.;
van de Water, Bob

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

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

Lanthanide resonance energy transfer‐based distance measurements in the mammalian glutamate transporter excitatory amino acid transporter 3 (1064.12).

Published in:

FASEB Journal, 2014, v. 28, p. N.PAG, doi. 10.1096/fasebj.28.1_supplement.1064.12

By:

Saha, Kusumika;
Venkatesan, Santhosh;
Sohail, Azmat;
Stockner, Thomas;
Sandtner, Walter;
Ecker, Gerhard;
Sitte, Harald

Publication type:

Article

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

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

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

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

'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

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

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

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

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

Propafenone analogue with additional H‐bond acceptor group shows increased inhibitory activity on P‐glycoprotein.

Published in:

Archiv der Pharmazie, 2020, v. 353, n. 3, p. 1, doi. 10.1002/ardp.201900269

By:

Cseke, Anna;
Schwarz, Theresa;
Jain, Sankalp;
Decker, Simon;
Vogl, Kerstin;
Urban, Ernst;
Ecker, Gerhard F.

Publication type:

Article

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

MCASE study of the multidrug resistance reversal activity of propafenone analogs.

Published in:

Journal of Computer-Aided Molecular Design, 2003, v. 17, n. 5/6, p. 291, doi. 10.1023/A:1026124505322

By:

Klopman, Gilles;
Hao Zhu;
Ecker, Gerhard;
Chiba, Peter

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

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

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