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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 307
Granulo, N, Sosnin, S, Digles, D & Ecker, GF 2024, 'The macrocycle inhibitor landscape of SLC‐transporter', Molecular Informatics. https://doi.org/10.1002/minf.202300287
Smajić, A, Grandits, M & Ecker, GF 2023, 'Privacy-preserving techniques for decentralized and secure machine learning in drug discovery', Drug Discovery Today, vol. 28, no. 12, 103820, pp. 1-8. https://doi.org/10.1016/j.drudis.2023.103820
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
Dvorak, V, Casiraghi, A, Colas, C, Koren, A, Tomek, T, Offensperger, F, Rukavina, A, Tin, G, Hahn, E, Dobner, S, Frommelt, F, Boeszoermenyi, A, Bernada, V, Hannich, JT, Ecker, GF, Winter, GE, Kubicek, S & Superti-Furga, G 2023, 'Paralog-dependent isogenic cell assay cascade generates highly selective SLC16A3 inhibitors', Cell Chemical Biology, vol. 30, no. 8, pp. 953-964.e9. https://doi.org/10.1016/j.chembiol.2023.06.029
Activities
Showing entries 146 - 150 out of 202
Predicting ligands for P-glycoprotein - safety sciences on the molecular level
Gerhard Ecker
Talk or oral contribution
29.2.2008 - 29.2.2008
Computermodels for predicting P-glycoprotein substrates - can we guide the lead optimisation process?
Gerhard Ecker
Talk or oral contribution
21.2.2008 - 21.2.2008
Linking chemical space to biological space - challenges for high-throughput computing
Gerhard Ecker
Campus Grids and Scientific Applications
Seminar/Workshop,
Talk or oral contribution
31.1.2008 - 31.1.2008
Applying web search algorithms for ADME/Tox profiling of ABCB1 (P-gp) substrates
Rita Schwaha
,
Michael Demel
,
Wilfried Gansterer
,
Gerhard Ecker
,
Andreas Janecek
XXth International Symposium on Medicinal Chemistry (EFMC-ISMC 2008)
Conference,
Poster presentation
..2008 - ..2008
Atom contribution visualization of PLS-QSAR equations predcting P-glycoprotein inhibitory activity
Christoph Waglechner
,
Gerhard Ecker
XXth International Symposium on Medicinal Chemistry (EFMC-ISMC 2008)
Conference,
Poster presentation
..2008 - ..2008