Gerhard F. Ecker

Publication Activity (10 Years)

Years Active: 2002-2022
Publications (10 Years): 13

Top Topics

Imbalanced Data Sets

Protein Interaction

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

PLoS Comput. Biol.

Publications

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) (2022)
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) (2022)
Aljosa Smajic, Melanie Grandits, Gerhard F. Ecker
Using Jupyter Notebooks for re-training machine learning models. J. Cheminformatics 14 (1) (2022)
Ece Asilar, Jennifer Hemmerich, Gerhard F. Ecker
Image Based Liver Toxicity Prediction. J. Chem. Inf. Model. 60 (3) (2020)
Jennifer Hemmerich, Ece Asilar, Gerhard F. Ecker
COVER: conformational oversampling as data augmentation for molecules. J. Cheminformatics 12 (1) (2020)
Jennifer Hemmerich, Ece Asilar, Gerhard F. Ecker
Conformational Oversampling as Data Augmentation for Molecules. ICANN (Workshop) (2019)
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) (2019)
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) (2018)
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) (2018)
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) (2017)
Daria Goldmann, Barbara Zdrazil, Daniela Digles, Gerhard F. Ecker
Empowering pharmacoinformatics by linked life science data. J. Comput. Aided Mol. Des. 31 (3) (2017)
Eleni Kotsampasakou, Gerhard F. Ecker
Modeling Approach. J. Chem. Inf. Model. 57 (3) (2017)
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) (2016)
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)
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) (2014)
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) (2014)
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)
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) (2013)
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) (2013)
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) (2012)
Marta Pinto, Gerhard F. Ecker
A computational model for predicting the transport of compounds by ABCC2. J. Cheminformatics 4 (S-1) (2012)
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)
Andreas Janecek, Wilfried N. Gansterer, Michael Demel, Gerhard F. Ecker
On the Relationship Between Feature Selection and Classification Accuracy. FSDM (2008)
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) (2005)
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) (2004)
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) (2004)
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) (2003)
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) (2002)