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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 11 - 15 out of 202
From unique protein identifiers to a selected pool of structures: Knime used as a mean to retrieve, analyze, interactively select and download protein 3D shapes
Riccardo Martini
,
Giulia Banci
,
Gerhard Ecker
KNIME Spring Summit 2019
Conference,
Poster presentation
20.3.2019 - 20.3.2019
Upsampling of Molecules to create datasets large enough for Deep learning in toxicity prediction
Jennifer Hemmerich
,
Ece Asilar
,
Gerhard Ecker
German Conference on Chemoinformatics
Conference,
Talk or oral contribution
12.11.2018 - 12.11.2018
DEEPHUNT: HEPATOTOXICITY USING NEURAL NETWORKS.
Ece Asilar
,
Jennifer Hemmerich
,
Gerhard Ecker
22nd EuroQSAR
Conference,
Talk or oral contribution
20.9.2018 - 20.9.2018
Exploring the use of neural networks for prediction of toxicities
Jennifer Hemmerich
,
Ece Asilar
,
Gerhard Ecker
Advanced Course on Data Science & Machine Learning
Summer/Winter school,
Talk or oral contribution
21.7.2018 - 21.7.2018
Predicting ligand residence time - it's all about how long you stay
Gerhard Ecker
European School of Medicinal Chemistry
Summer/Winter school,
Talk or oral contribution
4.7.2018 - 4.7.2018