Gerhard F. Ecker
Orcid: 0000-0003-4209-6883Affiliations:
- University of Vienna, Department of Pharmaceutical Chemistry, Austria
According to our database1,
Gerhard F. Ecker
authored at least 28 papers
between 2002 and 2022.
Collaborative distances:
Collaborative distances:
Timeline
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Bibliography
2022
J. Cheminformatics, 2022
Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules.
J. Cheminformatics, 2022
KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study.
J. Cheminformatics, 2022
2020
J. Cheminformatics, 2020
2019
Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
J. Chem. Inf. Model., 2019
Proceedings of the Artificial Neural Networks and Machine Learning - ICANN 2019 - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17-19, 2019, Proceedings, 2019
2018
SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site.
J. Chem. Inf. Model., 2018
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., 2018
2017
Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters - An <i>in Silico</i> Modeling Approach.
J. Chem. Inf. Model., 2017
Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP.
J. Comput. Aided Mol. Des., 2017
J. Comput. Aided Mol. Des., 2017
2016
Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning.
J. Cheminformatics, 2016
2015
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., 2015
2014
Ligand and Structure-Based Classification Models for Prediction of P-Glycoprotein Inhibitors.
J. Chem. Inf. Model., 2014
Applicability Domain Analysis (ADAN): A Robust Method for Assessing the Reliability of Drug Property Predictions.
J. Chem. Inf. Model., 2014
2013
Mutational Analysis of the High-Affinity Zinc Binding Site Validates a Refined Human Dopamine Transporter Homology Model.
PLoS Comput. Biol., 2013
Pairwise structural comparison of tiagabine analogs gives new insights into their protein binding modes.
J. Cheminformatics, 2013
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., 2013
2012
Insights into binding events of GABA- and Tiagabine- analogues in the Gamma-Aminobutyric Acid Transporter 1 by means of Molecular Modelling.
J. Cheminformatics, 2012
J. Cheminformatics, 2012
2011
Exhaustive Sampling of Docking Poses Reveals Binding Hypotheses for Propafenone Type Inhibitors of P-Glycoprotein.
PLoS Comput. Biol., 2011
2008
Proceedings of the Third Workshop on New Challenges for Feature Selection in Data Mining and Knowledge Discovery, 2008
2005
Similarity-based descriptors (SIBAR) - A tool for safe exchange of chemical information?
J. Comput. Aided Mol. Des., 2005
2004
Insights into Phenylalanine Derivatives Recognition of VLA-4 Integrin: From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses.
J. Chem. Inf. Model., 2004
J. Chem. Inf. Model., 2004
2003
J. Comput. Aided Mol. Des., 2003
2002
J. Comput. Aided Mol. Des., 2002