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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 71 - 75 out of 202
Classification of an Imbalanced Dataset of P-Glycoprotein Substrates and Non-substrates using Cost-Sensitive Machine Learning Methods.
Yogesh Aher
,
Vasanthanathan Poongavanam
,
Gerhard Ecker
Joint Meeting of the Austrian and German Pharmaceutical Societies
Conference,
Poster presentation
..2011 - ..2011
Evaluation of Drug Binding Modes in a Series of Homology Models of the Gamma-Aminobutyric Acid Transporter.
Andreas Jurik
,
Regina Reicherstorfer
,
Barbara Zdrazil
,
Ernst Urban
,
Gerhard Ecker
8th European Workshop in Drug Design
Seminar/Workshop,
Poster presentation
..2011 - ..2011
Exhaustive docking protocol with SAR-based pose selection.
Freya Klepsch
,
Gerhard Ecker
241st American Chemical Society National Meeting & Exposition (ACS 2011)
Conference,
Poster presentation
..2011 - ..2011
In silico prediction of ABCC2 substrate specificity.
Marta Pinto
,
Gerhard Ecker
Joint Meeting of the Austrian and German Pharmaceutical Societies
Conference,
Poster presentation
..2011 - ..2011
Insights into Molecular Interactions between the Serotonin Transporter and Tricyclic Antidepressants.
Rene Weissensteiner
,
Barbara Zdrazil
,
Subhodeep Sarker
,
Harald H. Sitte
,
Michael Freissmuth
,
Sonja Sucic
,
Gerhard Ecker
8th European Workshop in Drug Design
Seminar/Workshop,
Poster presentation
..2011 - ..2011