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Head of Group
Director of Corporate Program
His main research interests are ligand- and structure-based drug design with focus on transmembrane transport proteins, prediction of on- and off-kinetics, as well as semantic data integration.
Publications
Showing entries 176 - 180 out of 312
Augustyns, K & Ecker, G 2010, 'Medicinal Chemistry in the 21st Century', MedChemComm, vol. 1, no. 1, pp. B5-B7.
Klepsch, F & Ecker, G 2010, 'Impact of the Recent Mouse P-Glycoprotein Structure for Structure-Based Ligand Design', Molecular Informatics, vol. 29, no. 4, pp. 276-286. https://doi.org/10.1002/minf.201000017
Demel, M, Krämer, O, Ettmayer, P, Haaksma, E & Ecker, G 2010, 'Ensemble Rule-based classification of substrates of the human ABC-transporter ABCB1 using simple physicochemical descriptors', Molecular Informatics, vol. 29, no. 3, pp. 233-242. https://doi.org/10.1002/minf.200900079
Baumann, K, Ecker, GF, Mestres, J & Schneider, G 2010, 'Molecular Informatics - From Models to Molecules and Systems', Molecular Informatics, vol. 29, no. 1-2, pp. 9-9. https://doi.org/10.1002/minf.201000271
Klepsch, F, Chiba, P & Ecker, G 2010, 'Exhaustive sampling of docking poses reveals possible binding modes of propafenones in p-glycoprotein.', Drugs of the Future, vol. 35, pp. 118-119.
Activities
Showing entries 1 - 5 out of 202
In silica prediction of toxicity - from QSAR models to biological fingerprinting
Gerhard Ecker
AAPR 23 - patterns in one health
Conference,
Talk or oral contribution
25.10.2023 - 25.10.2023
Predicting chemicals' Molecular Initiating Events (MIEs) based on protein structure
Gerhard Ecker
ASPIS Open Symposium
Conference,
Talk or oral contribution
25.11.2022 - 25.11.2022
Structure-based prediction of molecular initiating events - where are we?
Gerhard Ecker
3rd In silico Toxicology Conference 2022
Conference,
Talk or oral contribution
29.9.2022 - 29.9.2022
Transporter Informatics and Computational Toxicology - from QSAR to Machine Learning and beyond
Gerhard Ecker
Advanced summer School in Drug Research and Development
Summer/Winter school,
Talk or oral contribution
7.9.2022 - 7.9.2022
Hypothesis generation for variant effects using a KNIME workflow for automatic mapping of disease-related mutations onto 3D protein structures
Jiahui Huang
,
Claire Colas
,
Gerhard Ecker
ACS Fall 2022
Conference,
Poster presentation
21.8.2022 - 21.8.2022