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ORCIDGerhard F. Ecker
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- affiliation: University of Vienna, Department of Pharmaceutical Chemistry, Austria
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Journal Articles
- 2025
[j28]Abir Omran
, Alexander Amberg, Gerhard F. Ecker:
Exploring diverse approaches for predicting interferon-gamma release: utilizing MHC class II and peptide sequences. Briefings Bioinform. 26(2) (2025)- [j27]Palle S. Helmke, Gerhard F. Ecker:
Refining Drug-Induced Cholestasis Prediction: An Explainable Consensus Model Integrating Chemical and Biological Fingerprints. J. Chem. Inf. Model. 65(11): 5301-5316 (2025) - 2022
- [j26]Doha Naga, Wolfgang Muster, Eunice Musvasva, Gerhard F. Ecker:
Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules. J. Cheminformatics 14(1): 27 (2022) - [j25]Barbara Füzi, Rahuman S. Malik-Sheriff, Emma J. Manners, Henning Hermjakob, Gerhard F. Ecker:
KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study. J. Cheminformatics 14(1): 37 (2022) - [j24]Aljosa Smajic, Melanie Grandits, Gerhard F. Ecker:
Using Jupyter Notebooks for re-training machine learning models. J. Cheminformatics 14(1): 54 (2022) - 2020
- [j23]Jennifer Hemmerich, Ece Asilar, Gerhard F. Ecker:
COVER: conformational oversampling as data augmentation for molecules. J. Cheminformatics 12(1): 18 (2020) - [j22]Ece Asilar, Jennifer Hemmerich, Gerhard F. Ecker:
Image Based Liver Toxicity Prediction. J. Chem. Inf. Model. 60(3): 1111-1121 (2020) - 2019
- [j21]Doris A. Schuetz, Mattia Bernetti, Martina Bertazzo, Djordje Musil, Hans-Michael Eggenweiler, Maurizio Recanatini, Matteo Masetti, Gerhard F. Ecker, Andrea Cavalli:
Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics. J. Chem. Inf. Model. 59(1): 535-549 (2019) - 2018
- [j20]Sankalp Jain, Eleni Kotsampasakou, Gerhard F. Ecker:
Comparing the performance of meta-classifiers - a case study on selected imbalanced data sets relevant for prediction of liver toxicity. J. Comput. Aided Mol. Des. 32(5): 583-590 (2018) - [j19]David C. B. Siebert, Marcus Wieder, Lydia Schlener, Petra Scholze, Stefan Boresch, Thierry Langer, Michael Schnürch, Marko D. Mihovilovic, Lars Richter, Margot Ernst, Gerhard F. Ecker:
SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site. J. Chem. Inf. Model. 58(8): 1682-1696 (2018) - 2017
- [j18]Daria Goldmann, Barbara Zdrazil, Daniela Digles, Gerhard F. Ecker:
Empowering pharmacoinformatics by linked life science data. J. Comput. Aided Mol. Des. 31(3): 319-328 (2017) - [j17]Sankalp Jain, Melanie Grandits, Lars Richter, Gerhard F. Ecker:
Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP. J. Comput. Aided Mol. Des. 31(6): 507-521 (2017) - [j16]Eleni Kotsampasakou, Gerhard F. Ecker:
Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters - An in Silico Modeling Approach. J. Chem. Inf. Model. 57(3): 608-615 (2017) - 2016
- [j15]Floriane Montanari, Barbara Zdrazil, Daniela Digles, Gerhard F. Ecker:
Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning. J. Cheminformatics 8(1): 7:1-7:13 (2016) - 2015
- [j14]Santhosh Kannan Venkatesan, Kusumika Saha, Azmat Sohail, Walter Sandtner, Michael Freissmuth, Gerhard F. Ecker, Harald H. Sitte, Thomas Stockner:
Refinement of the Central Steps of Substrate Transport by the Aspartate Transporter GltPh: Elucidating the Role of the Na2 Sodium Binding Site. PLoS Comput. Biol. 11(10) (2015) - 2014
- [j13]Freya Klepsch, Poongavanam Vasanthanathan, Gerhard F. Ecker:
Ligand and Structure-Based Classification Models for Prediction of P-Glycoprotein Inhibitors. J. Chem. Inf. Model. 54(1): 218-229 (2014) - [j12]Pau Carrió, Marta Pinto, Gerhard F. Ecker, Ferran Sanz, Manuel Pastor:
Applicability Domain Analysis (ADAN): A Robust Method for Assessing the Reliability of Drug Property Predictions. J. Chem. Inf. Model. 54(5): 1500-1511 (2014) - 2013
- [j11]Ishrat Jabeen, Penpun Wetwitayaklung, Peter Chiba, Manuel Pastor, Gerhard F. Ecker:
2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3, 4b][1, 4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein. J. Comput. Aided Mol. Des. 27(2): 161-171 (2013) - [j10]Barbara Zdrazil, Andreas Jurik, Harald H. Sitte, Gerhard F. Ecker:
Pairwise structural comparison of tiagabine analogs gives new insights into their protein binding modes. J. Cheminformatics 5(S-1): 32 (2013) - [j9]Thomas Stockner, Therese R. Montgomery, Oliver Kudlacek, Rene Weissensteiner, Gerhard F. Ecker, Michael Freissmuth, Harald H. Sitte:
Mutational Analysis of the High-Affinity Zinc Binding Site Validates a Refined Human Dopamine Transporter Homology Model. PLoS Comput. Biol. 9(2) (2013) - 2012
- [j8]Marta Pinto, Gerhard F. Ecker:
A computational model for predicting the transport of compounds by ABCC2. J. Cheminformatics 4(S-1): 53 (2012) - [j7]Barbara Zdrazil, Andreas Jurik, Regina Reicherstorfer, Thomas Stockner, Harald H. Sitte, Gerhard F. Ecker:
Insights into binding events of GABA- and Tiagabine- analogues in the Gamma-Aminobutyric Acid Transporter 1 by means of Molecular Modelling. J. Cheminformatics 4(S-1): 54 (2012) - 2011
- [j6]Freya Klepsch, Peter Chiba, Gerhard F. Ecker:
Exhaustive Sampling of Docking Poses Reveals Binding Hypotheses for Propafenone Type Inhibitors of P-Glycoprotein. PLoS Comput. Biol. 7(5) (2011) - 2005
- [j5]Dominik Kaiser, Barbara Zdrazil, Gerhard F. Ecker:
Similarity-based descriptors (SIBAR) - A tool for safe exchange of chemical information? J. Comput. Aided Mol. Des. 19(9-10): 687-692 (2005) - 2004
- [j4]Christian Th. Klein, Dominik Kaiser, Gerhard F. Ecker:
Topological Distance Based 3D Descriptors for Use in QSAR and Diversity Analysis. J. Chem. Inf. Model. 44(1): 200-209 (2004) - [j3]Antonio Macchiarulo, Gabriele Costantino, Mirco Meniconi, Karin Pleban, Gerhard F. Ecker, Daniele Bellocchi, Roberto Pellicciari:
Insights into Phenylalanine Derivatives Recognition of VLA-4 Integrin: From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses. J. Chem. Inf. Model. 44(5): 1829-1839 (2004) - 2003
- [j2]Gilles Klopman, Hao Zhu, Gerhard F. Ecker, Peter Chiba:
MCASE study of the multidrug resistance reversal activity of propafenone analogs. J. Comput. Aided Mol. Des. 17(5-6): 291-297 (2003) - 2002
- [j1]Christian Th. Klein, Dominik Kaiser, Stephan Kopp, Peter Chiba, Gerhard F. Ecker:
Similarity based SAR (SIBAR) as tool for early ADME profiling. J. Comput. Aided Mol. Des. 16(11): 785-793 (2002)
Conference and Workshop Papers
- 2019
- [c2]Jennifer Hemmerich, Ece Asilar, Gerhard F. Ecker:
Conformational Oversampling as Data Augmentation for Molecules. ICANN (Workshop) 2019: 788-792 - 2008
- [c1]Andreas Janecek, Wilfried N. Gansterer, Michael Demel, Gerhard F. Ecker:
On the Relationship Between Feature Selection and Classification Accuracy. FSDM 2008: 90-105
Coauthor Index
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