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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 121 - 125 out of 202
Induced fit docking into a SERT homology model
Andreas Jurik
,
Rene Weissensteiner
,
Subhodeep Sarker
,
Harald H. Sitte
,
Michael Freissmuth
,
Gerhard Ecker
21. Wissenschaftliche Tagung der Österreichischen Pharmazeutischen Gesellschaft
Conference,
Poster presentation
..2009 - ..2009
Ligand determinants of drug trapping in hERG potassium channels
Andreas Windisch
,
Andrea Schiesaro
,
Khac Minh Thai
,
Evgeny Timin
,
Annette Hohaus
,
Gerhard Ecker
,
Steffen Hering
21. Wissenschaftliche Tagung der Österreichischen Pharmazeutischen Gesellschaft
Conference,
Poster presentation
..2009 - ..2009
Ligand docking of propafenone derivatives into homology models of P-glycoprotein
Gerhard Ecker
,
Freya Klepsch
,
Thomas Stockner
,
Peter Chiba
238th American Chemical Society National Meeting & Exposition
Conference,
Poster presentation
..2009 - ..2009
Ligand docking of propafenones into a homology model of ABCB1
Freya Klepsch
,
Peter Chiba
,
Thomas Stockner
,
Gerhard Ecker
Nicht angegeben
Other,
Poster presentation
..2009 - ..2009
Ligand docking of propafenones into ABCB1 utilising FlexX and Glide
Freya Klepsch
,
Peter Chiba
,
Gerhard Ecker
7th European Workshop in Drug Design
Seminar/Workshop,
Poster presentation
..2009 - ..2009