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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 136 - 140 out of 312
Jurik, A, Zdrazil, B, Sitte, HH & Ecker, GF 2013, 'Virtual screening for new gamma-aminobutyric acid transporter 1 inhibitors based on insights acquired by comparative modeling', American Chemical Society. Abstracts of Papers (at the National Meeting), vol. 245.
Stockner, T, Montgomery, TR, Kudlacek, O, Weissensteiner, R, Ecker, GF, Freissmuth, M & Sitte, HH 2013, 'Mutational Analysis of the High-Affinity Zinc Binding Site Validates a Refined Human Dopamine Transporter Homology Model', PLoS Computational Biology, vol. 9, no. 2, e1002909. https://doi.org/10.1371/journal.pcbi.1002909
Jabeen, I, Wetwitayaklung, P, Chiba, P, Pastor, M & Ecker, GF 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', Journal of Computer-Aided Molecular Design, vol. 27, no. 2, pp. 161-71. https://doi.org/10.1007/s10822-013-9635-9
Baumann, K, Ecker, GF, Mestres, J & Schneider, G 2013, 'Sustained Success of Molecular Informatics', Molecular Informatics, vol. 32, no. 1, pp. 3-3. https://doi.org/10.1002/minf.201380132
Tsareva, D & Ecker, G 2013, 'How far could we go with open data - a case study for TRPV1 antagonists', Molecular Informatics, vol. 32, minf.201300019, pp. 555-562.
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