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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 191 - 195 out of 202
HYDRAA - A tool to implement hydrophobic moments in structure activity relationships and molecular alignments
Gerhard Ecker
ESMEC - European School of Medicinal Chemistry
Summer/Winter school,
Poster presentation
..2006 - ..2006
Molecular dynamics simulation studies of nucleotide free P-glycoprotein in a POPC bilayer
Karl Peter Wolschann
,
Anton Beyer
,
Gerhard Ecker
,
Reinhard Wohlfart
,
Peter Chiba
,
Thomas Stockner
19th International Symposium on Medicinal Chemistry
Conference,
Poster presentation
..2006 - ..2006
Molecular similarity values as input vectors for QSAR studies of ABCB1 inhibitors
Gerhard Ecker
,
Jordi Mestres
,
Peter Chiba
,
Ferran Sanz
19th International Symposium on Medicinal Chemistry
Conference,
Poster presentation
..2006 - ..2006
MsbA from Salmonella Typhimurium as template for a protein homology model of post-hydrolytic P-glycoprotein
Gerhard Ecker
,
Peter Chiba
19. Wissenschaftliche Tagung der Österreichischen Pharmazeutischen Gesellschaft, Innsbruck 2006
Conference,
Poster presentation
..2006 - ..2006
Predictive models for P-glycoprotein substrates based on VSA-descriptors
Gerhard Ecker
,
Peter Chiba
231st American Chemical Society National Meeting
Conference,
Poster presentation
..2006 - ..2006