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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 46 - 50 out of 312
Singh, N, Villoutreix, BO & Ecker, GF 2019, 'Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1)', Scientific Reports, vol. 9, no. 1, 15061. https://doi.org/10.1038/s41598-019-51455-8
Eichsteininger, J, Kirisits, K, Smöch, C, Stadlbauer, C, Nguyen, CH, Jäger, W, Özmen, A, Ecker, G, Krupitza, G & Krenn, L 2019, 'Structural insight into the in vitro anti-intravasative properties of flavonoids', Scientia Pharmaceutica, vol. 87, no. 3, 23. https://doi.org/10.3390/scipharm87030023
Hellsberg, E, Ecker, G, Weinzinger, A & Forrest, LR 2019, 'A structural model of the human serotonin transporter in an outward-occluded state', PLoS ONE, vol. 14, no. 6, e0217377. https://doi.org/10.1371/journal.pone.0217377
Gamsjäger, V, Colas, C & Ecker, GF 2019, 'Structural Determinants of the hASBT-Ligands Interactions', Biophysical Journal, vol. 116, no. 3, pp. 552a-552a. https://doi.org/10.1016/j.bpj.2018.11.2971
Schuetz, DA, Bernetti, M, Bertazzo, M, Musil, D, Eggenweiler, HM, Recanatini, M, Masetti, M, Ecker, GF & Cavalli, A 2019, 'Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics', Journal of Chemical Information and Modeling, vol. 59, no. 1, pp. 535-549. https://doi.org/10.1021/acs.jcim.8b00614
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