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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 1 - 5 out of 301
Grillberger, K, Cöllen, E, Trivisani, CI, Blum, J, Leist, M & Ecker, G 2023, 'Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging', International Journal of Molecular Sciences, vol. 24, no. 17, 13170. https://doi.org/10.3390/ijms241713170
Smajić, A, Rami, I, Sosnin, S & Ecker, GF 2023, 'Identifying Differences in the Performance of Machine Learning Models for Off-Targets Trained on Publicly Available and Proprietary Data Sets', Chemical Research in Toxicology, vol. 36, no. 8, pp. 1300-1312. https://doi.org/10.1021/acs.chemrestox.3c00042
Füzi, B, Mathai, N, Kirchmair, J & Ecker, GF 2023, 'Toxicity prediction using target, interactome, and pathway profiles as descriptors', Toxicology Letters, vol. 381, pp. 20-26. https://doi.org/10.1016/j.toxlet.2023.04.005
Huang, J & Ecker, G 2023, 'A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance', Molecules, vol. 28, no. 2, 495, pp. 494. https://doi.org/10.3390/molecules28020495
Schrempf, A, Bernardo, S, Arasa Verge, EA, Ramirez Otero, MA, Wilson, J, Kirchhofer, D, Timelthaler, G, Ambros, AM, Kaya, A, Wieder, M, Ecker, GF, Winter, GE, Costanzo, V & Loizou, JI 2022, 'POLθ processes ssDNA gaps and promotes replication fork progression in BRCA1-deficient cells', Cell Reports, vol. 41, no. 9, 111716. https://doi.org/10.1016/j.celrep.2022.111716
Activities
Showing entries 1 - 5 out of 201
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
Wie lassen sich Elternschaft und Wissenschaft vereinbaren?
Veronika Wöhrer
,
Gerhard Ecker
,
Therese Garstenauer
,
Benjamin Herr
,
Alice Leal
Wie lassen sich Elternschaft und Wissenschaft an der Universität Wien vereinbaren?
Panel discussion, round table,
Talk or oral contribution
13.6.2022 - 13.6.2022