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.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 5, p. 583, doi. 10.1007/s10822-018-0116-z
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- Article
Similarity-based descriptors (SIBAR) – A tool for safe exchange of chemical information?
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- Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 9/10, p. 687, doi. 10.1007/s10822-005-9000-8
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- Article
'Second-Generation' Mephedrone Analogs, 4-MEC and 4-MePPP, Differentially Affect Monoamine Transporter Function.
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- Neuropsychopharmacology, 2015, v. 40, n. 6, p. 1321, doi. 10.1038/npp.2014.325
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- Article
Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 20, p. 11154, doi. 10.3390/ijms252011154
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- Article
Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 17, p. 13170, doi. 10.3390/ijms241713170
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- Article
Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 1, p. 27, doi. 10.3390/ijms20010027
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- Article
Insights into the Structure, Function, and Ligand Discovery of the Large Neutral Amino Acid Transporter 1, LAT1.
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- International Journal of Molecular Sciences, 2018, v. 19, n. 5, p. 1278, doi. 10.3390/ijms19051278
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- Article
Refinement of the Central Steps of Substrate Transport by the Aspartate Transporter GltPh: Elucidating the Role of the Na2 Sodium Binding Site.
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- PLoS Computational Biology, 2015, v. 11, n. 10, p. 1, doi. 10.1371/journal.pcbi.1004551
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- Article
Mutational Analysis of the High-Affinity Zinc Binding Site Validates a Refined Human Dopamine Transporter Homology Model.
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- PLoS Computational Biology, 2013, v. 9, n. 2, p. 1, doi. 10.1371/journal.pcbi.1002909
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- Article
Exhaustive Sampling of Docking Poses Reveals Binding Hypotheses for Propafenone Type Inhibitors of P-Glycoprotein.
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- PLoS Computational Biology, 2011, v. 7, n. 5, p. 1, doi. 10.1371/journal.pcbi.1002036
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- Article
Characterization of a novel class of antimalarials and its applicability to plasmodial target identification.
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- Wiener Klinische Wochenschrift, 2007, v. 119, p. 83, doi. 10.1007/s00508-007-0864-6
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- Article
Identification of novel positive allosteric modulators and null modulators at the GABAA receptor α+β- interface.
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- 2013
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- Publication type:
- journal article
Identification of novel positive allosteric modulators and null modulators at the GABA<sub>A</sub> receptor α+β− interface.
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- British Journal of Pharmacology, 2013, v. 169, n. 2, p. 371, doi. 10.1111/bph.12151
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- Article
The macrocycle inhibitor landscape of SLC‐transporter.
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- Molecular Informatics, 2024, v. 43, n. 5, p. 1, doi. 10.1002/minf.202300287
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- Article
Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine-like Cathinones at the Dopamine Transporter.
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- Molecular Informatics, 2017, v. 36, n. 5/6, p. n/a, doi. 10.1002/minf.201600094
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- Article
Molecular Informatics: From Models to Systems and Beyond.
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- 2016
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- Editorial
Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project.
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- Molecular Informatics, 2015, v. 34, n. 6/7, p. 477, doi. 10.1002/minf.201400193
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- Article
BCRP Inhibition: from Data Collection to Ligand-Based Modeling.
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- Molecular Informatics, 2014, v. 33, n. 5, p. 322, doi. 10.1002/minf.201400012
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- Article
Molecular Informatics Going 'Fully Online'.
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- Molecular Informatics, 2014, v. 33, n. 1, p. 2, doi. 10.1002/minf.201480131
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- Article
How Far Could We Go with Open Data - A Case Study for TRPV1 Antagonists.
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- Molecular Informatics, 2013, v. 32, n. 5/6, p. 555, doi. 10.1002/minf.201300019
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- Article
Classification of High-Activity Tiagabine Analogs by Binary QSAR Modeling.
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- Molecular Informatics, 2013, v. 32, n. 5/6, p. 415, doi. 10.1002/minf.201300020
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- Article
Probing the Selectivity of Monoamine Transporter Substrates by Means of Molecular Modeling.
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- Molecular Informatics, 2013, v. 32, n. 5/6, p. 409, doi. 10.1002/minf.201300013
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- Article
Predicting Ligand Interactions with ABC Transporters in ADME.
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- Chemistry & Biodiversity, 2009, v. 6, n. 11, p. 1960, doi. 10.1002/cbdv.200900138
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- Article
New Approach Methods (NAMs) Supporting Read-Across: Two Neurotoxicity AOP-based IATA Case Studies.
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- Altex, 2021, v. 38, n. 4, p. 615, doi. 10.14573/altex.2103051
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- Article
Data-driven homology modelling of P-glycoprotein in the ATP-bound state indicates flexibility of the transmembrane domains.
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- FEBS Journal, 2009, v. 276, n. 4, p. 964, doi. 10.1111/j.1742-4658.2008.06832.x
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- Article
Acute effects of the imidacloprid metabolite desnitro-imidacloprid on human nACh receptors relevant for neuronal signaling.
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- Archives of Toxicology, 2021, v. 95, n. 12, p. 3695, doi. 10.1007/s00204-021-03168-z
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- Article
Functional alterations by a subgroup of neonicotinoid pesticides in human dopaminergic neurons.
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- Archives of Toxicology, 2021, v. 95, n. 6, p. 2081, doi. 10.1007/s00204-021-03031-1
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- Article
Path4Drug: Data Science Workflow for Identification of Tissue-Specific Biological Pathways Modulated by Toxic Drugs.
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- Frontiers in Pharmacology, 2021, v. 12, p. 1, doi. 10.3389/fphar.2021.708296
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- Article
Experimental characterization of the human nonsequence- specific nucleic acid interactome.
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- Genome Biology, 2013, v. 14, n. 7, p. 1, doi. 10.1186/gb-2013-14-7-r81
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- Article
Effects of Hydroxylated Mephedrone Metabolites on Monoamine Transporter Activity in vitro.
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- Frontiers in Pharmacology, 2021, v. 11, p. N.PAG, doi. 10.3389/fphar.2021.654061
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- Article
Molecular analysis of the site for 2-arachidonylglycerol (2- AG) on the β<sub>2</sub> subunit of GABA<sub>A</sub> receptors.
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- Journal of Neurochemistry, 2013, v. 126, n. 1, p. 29, doi. 10.1111/jnc.12270
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- Article
Propafenone analogue with additional H‐bond acceptor group shows increased inhibitory activity on P‐glycoprotein.
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- Archiv der Pharmazie, 2020, v. 353, n. 3, p. 1, doi. 10.1002/ardp.201900269
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- Article
Intramolecular Distribution of Hydrophobicity Influences Pharmacological Activity of Propafenone-type MDR Modulators.
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- Archiv der Pharmazie, 2004, v. 337, n. 6, p. 328, doi. 10.1002/ardp.200300862
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- Article
Synthesis and Multidrug-Resistance Modulating Activity of a Series of Thienothiazines.
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- 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
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- Article
Coexistence of passive and carrier-mediated processes in drug transport.
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- 2010
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- Publication type:
- journal article
ATP modulates SLC7A5 (LAT1) synergistically with cholesterol.
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- Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-73757-y
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- 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.
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- Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-69908-w
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- Article
Studies of structural determinants of substrate binding in the Creatine Transporter (CreaT, SLC6A8) using molecular models.
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- Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-63189-z
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- Article
Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1).
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- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-51455-8
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- Article
Development of new K<sub>ir</sub>2.1 channel openers from propafenone analogues.
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- British Journal of Pharmacology, 2025, v. 182, n. 3, p. 633, doi. 10.1111/bph.17377
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- Article
Editorial: Sustained Success of Molecular Informatics.
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- Molecular Informatics, 2013, v. 32, n. 1, p. 3, doi. 10.1002/minf.201380132
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- Article
Open Innovation in Drug Discovery.
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- Molecular Informatics, 2012, v. 31, n. 8, p. 519, doi. 10.1002/minf.201280004
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- Article
An In Silico Classification Model for Putative ABCC2 Substrates.
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- Molecular Informatics, 2012, v. 31, n. 8, p. 547, doi. 10.1002/minf.201200049
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- Article
Annotating Human P-Glycoprotein Bioassay Data.
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- Molecular Informatics, 2012, v. 31, n. 8, p. 599, doi. 10.1002/minf.201200059
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- Article
Taking Open Innovation to the Molecular Level - Strengths and Limitations.
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- Molecular Informatics, 2012, v. 31, n. 8, p. 528, doi. 10.1002/minf.201200014
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- Article
Self-Organizing Maps for In Silico Screening and Data Visualization.
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- Molecular Informatics, 2011, v. 30, n. 10, p. 838, doi. 10.1002/minf.201100082
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- Article
Impact of the Recent Mouse P-Glycoprotein Structure for Structure-Based Ligand Design.
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- Molecular Informatics, 2010, v. 29, n. 4, p. 276, doi. 10.1002/minf.201000017
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- Article
Ensemble Rule-Based Classification of Substrates of the Human ABC-Transporter ABCB1 Using Simple Physicochemical Descriptors.
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- Molecular Informatics, 2010, v. 29, n. 3, p. 233, doi. 10.1002/minf.200900079
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- Article
Molecular Informatics - From Models to Molecules and Systems.
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- Molecular Informatics, 2010, v. 29, n. 1/2, p. 9, doi. 10.1002/minf.201000271
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- Article
The Application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to Support Drug Discovery Research.
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- PLoS ONE, 2014, v. 9, n. 12, p. 1, doi. 10.1371/journal.pone.0115460
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- Article