Works matching AU Ecker, Gerhard F.

Results: 77

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

'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

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

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

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

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

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

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

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

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

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

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

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

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

Molecular analysis of the site for 2-arachidonylglycerol (2- AG) on the β2 subunit of GABAA receptors.

Published in:

Journal of Neurochemistry, 2013, v. 126, n. 1, p. 29, doi. 10.1111/jnc.12270

By:

Baur, Roland;
Kielar, Marie;
Richter, Lars;
Ernst, Margot;
Ecker, Gerhard F.;
Sigel, Erwin

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

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

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

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

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

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

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

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

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

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

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