Gerhard F. Ecker

31 papers Journal 29Unranked 2

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Combined Modeling Approaches for Assessing Sodium-Iodide Symporter Inhibition. J. Chem. Inf. Model. Julia Kandler, Ayse Sila Kantarçeken, Aljosa Smajic, Gerhard F. Ecker
2025	J	`jnl`	Exploring diverse approaches for predicting interferon-gamma release: utilizing MHC class II and peptide sequences. Briefings Bioinform. Abir Omran, Alexander Amberg, Gerhard F. Ecker
2025	J	`jnl`	Refining Drug-Induced Cholestasis Prediction: An Explainable Consensus Model Integrating Chemical and Biological Fingerprints. J. Chem. Inf. Model. Palle S. Helmke, Gerhard F. Ecker
2022	J	`jnl`	KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study. J. Cheminformatics Barbara Füzi, Rahuman S. Malik-Sheriff, Emma J. Manners, Henning Hermjakob, Gerhard F. Ecker
2022	J	`jnl`	Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules. J. Cheminformatics Doha Naga, Wolfgang Muster, Eunice Musvasva, Gerhard F. Ecker
2022	J	`jnl`	Using Jupyter Notebooks for re-training machine learning models. J. Cheminformatics Aljosa Smajic, Melanie Grandits, Gerhard F. Ecker
2020	J	`jnl`	COVER: conformational oversampling as data augmentation for molecules. J. Cheminformatics Jennifer Hemmerich, Ece Asilar, Gerhard F. Ecker
2020	J	`jnl`	Image Based Liver Toxicity Prediction. J. Chem. Inf. Model. Ece Asilar, Jennifer Hemmerich, Gerhard F. Ecker
2019	—	`conf`	Conformational Oversampling as Data Augmentation for Molecules. ICANN (Workshop) Jennifer Hemmerich, Ece Asilar, Gerhard F. Ecker
2019	J	`jnl`	Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics. J. Chem. Inf. Model. Doris A. Schuetz, Mattia Bernetti, Martina Bertazzo, Djordje Musil, Hans-Michael Eggenweiler, Maurizio Recanatini, Matteo Masetti, Gerhard F. Ecker, Andrea Cavalli
2018	J	`jnl`	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. Sankalp Jain, Eleni Kotsampasakou, Gerhard F. Ecker
2018	J	`jnl`	SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site. J. Chem. Inf. Model. 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
2017	J	`jnl`	Empowering pharmacoinformatics by linked life science data. J. Comput. Aided Mol. Des. Daria Goldmann, Barbara Zdrazil, Daniela Digles, Gerhard F. Ecker
2017	J	`jnl`	Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters - An J. Chem. Inf. Model. Eleni Kotsampasakou, Gerhard F. Ecker
2017	J	`jnl`	Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP. J. Comput. Aided Mol. Des. Sankalp Jain, Melanie Grandits, Lars Richter, Gerhard F. Ecker
2016	J	`jnl`	Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning. J. Cheminformatics Floriane Montanari, Barbara Zdrazil, Daniela Digles, Gerhard F. Ecker
2015	J	`jnl`	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. Santhosh Kannan Venkatesan, Kusumika Saha, Azmat Sohail, Walter Sandtner, Michael Freissmuth, Gerhard F. Ecker, Harald H. Sitte, Thomas Stockner
2014	J	`jnl`	Applicability Domain Analysis (ADAN): A Robust Method for Assessing the Reliability of Drug Property Predictions. J. Chem. Inf. Model. Pau Carrió, Marta Pinto, Gerhard F. Ecker, Ferran Sanz, Manuel Pastor
2014	J	`jnl`	Ligand and Structure-Based Classification Models for Prediction of P-Glycoprotein Inhibitors. J. Chem. Inf. Model. Freya Klepsch, Poongavanam Vasanthanathan, Gerhard F. Ecker
2013	J	`jnl`	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. Ishrat Jabeen, Penpun Wetwitayaklung, Peter Chiba, Manuel Pastor, Gerhard F. Ecker
2013	J	`jnl`	Mutational Analysis of the High-Affinity Zinc Binding Site Validates a Refined Human Dopamine Transporter Homology Model. PLoS Comput. Biol. Thomas Stockner, Therese R. Montgomery, Oliver Kudlacek, Rene Weissensteiner, Gerhard F. Ecker, Michael Freissmuth, Harald H. Sitte
2013	J	`jnl`	Pairwise structural comparison of tiagabine analogs gives new insights into their protein binding modes. J. Cheminformatics Barbara Zdrazil, Andreas Jurik, Harald H. Sitte, Gerhard F. Ecker
2012	J	`jnl`	A computational model for predicting the transport of compounds by ABCC2. J. Cheminformatics Marta Pinto, Gerhard F. Ecker
2012	J	`jnl`	Insights into binding events of GABA- and Tiagabine- analogues in the Gamma-Aminobutyric Acid Transporter 1 by means of Molecular Modelling. J. Cheminformatics Barbara Zdrazil, Andreas Jurik, Regina Reicherstorfer, Thomas Stockner, Harald H. Sitte, Gerhard F. Ecker
2011	J	`jnl`	Exhaustive Sampling of Docking Poses Reveals Binding Hypotheses for Propafenone Type Inhibitors of P-Glycoprotein. PLoS Comput. Biol. Freya Klepsch, Peter Chiba, Gerhard F. Ecker
2008	—	`conf`	On the Relationship Between Feature Selection and Classification Accuracy. FSDM Andreas Janecek, Wilfried N. Gansterer, Michael Demel, Gerhard F. Ecker
2005	J	`jnl`	Similarity-based descriptors (SIBAR) - A tool for safe exchange of chemical information? J. Comput. Aided Mol. Des. Dominik Kaiser, Barbara Zdrazil, Gerhard F. Ecker
2004	J	`jnl`	Insights into Phenylalanine Derivatives Recognition of VLA-4 Integrin: From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses. J. Chem. Inf. Model. Antonio Macchiarulo, Gabriele Costantino, Mirco Meniconi, Karin Pleban, Gerhard F. Ecker, Daniele Bellocchi, Roberto Pellicciari
2004	J	`jnl`	Topological Distance Based 3D Descriptors for Use in QSAR and Diversity Analysis. J. Chem. Inf. Model. Christian Th. Klein, Dominik Kaiser, Gerhard F. Ecker
2003	J	`jnl`	MCASE study of the multidrug resistance reversal activity of propafenone analogs. J. Comput. Aided Mol. Des. Gilles Klopman, Hao Zhu, Gerhard F. Ecker, Peter Chiba
2002	J	`jnl`	Similarity based SAR (SIBAR) as tool for early ADME profiling. J. Comput. Aided Mol. Des. Christian Th. Klein, Dominik Kaiser, Stephan Kopp, Peter Chiba, Gerhard F. Ecker