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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 166 - 170 out of 202
Predicting ligands for ABC-transporter - structure-based vs ligand-based approaches
Gerhard Ecker
International Symposium on Biomedical Informatics in Europe
Conference,
Talk or oral contribution
25.6.2007 - 25.6.2007
Polyspecific proteins - a challenge in pharmacoinformatics
Gerhard Ecker
Talk or oral contribution
22.6.2007 - 22.6.2007
Comparative Analysis of two Different Classifiers for Predicting P-glycoprotein Substrates
Gerhard Ecker
5th Joint Meeting on Medicinal Chemistry
Conference,
Talk or oral contribution
17.6.2007 - 17.6.2007
Machine learning methods for classification and hit identification
Gerhard Ecker
International Workshop on Computational Drug Design
Seminar/Workshop,
Talk or oral contribution
3.6.2007 - 3.6.2007
Role of structural models of P-glycoprotein - the prediction of actively transported small molecules
Gerhard Ecker
In silico ADMET Prediction
Conference,
Talk or oral contribution
14.4.2007 - 14.4.2007