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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 11 - 15 out of 314
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
Sanz, F, Pognan, F, Steger-Hartmann, T, Díaz, C, Asakura, S, Amberg, A, Bécourt-Lhote, N, Blomberg, N, Bosc, N, Briggs, K, Bringezu, F, Brulle-Wohlhueter, C, Brunak, S, Bueters, R, Callegaro, G, Capella-Gutierrez, S, Centeno, E, Corvi, J, Cronin, MTD, Drew, P, Duchateau-Nguyen, G, Ecker, GF, Escher, S, Felix, E, Ferreiro, M, Frericks, M, Furlong, LI, Geiger, R, George, C, Ivanov-Draganov, D, Kilgour-Christie, J, Kiziloren, T, Kors, JA, Koyama, N, Kreuchwig, A, Leach, AR, Mayer, M-A, Monecke, P, Muster, W, Nakazawa, CM, Nicholson, G, Parry, R, Piñero, J, Oberhauser, N, Ramírez-Anguita, JM, Rodrigo, A, Smajic, A, Schaefer, M, Schieferdecker, S, Soininen, I, Terricabras, E, Trairatphisan, P, Turner, SC, Valencia, A, van de Water, B, van der Lei, JL, van Mulligen, EM, Vock, E & Wilkinson, D 2023, 'eTRANSAFE: data science to empower translational safety assessment', Nature Reviews. Drug Discovery, vol. 22, no. 8, pp. 605-606. https://doi.org/10.1038/d41573-023-00099-5
Füzi, B, Mathai, N, Kirchmair, J & Ecker, GF 2023, 'Toxicity prediction using target, interactome, and pathway profiles as descriptors', Toxicology Letters, vol. 381, pp. 20-26. https://doi.org/10.1016/j.toxlet.2023.04.005
Activities
Showing entries 1 - 5 out of 203
Prediction of Toxicity - let's use Fingerprints
Gerhard Ecker
OpenTox Virtual Conference 2024
Conference,
Talk or oral contribution
29.11.2024 - 29.11.2024
In silica prediction of toxicity - from QSAR models to biological fingerprinting
Gerhard Ecker
AAPR 23 - patterns in one health
Conference,
Talk or oral contribution
25.10.2023 - 25.10.2023
Predicting chemicals' Molecular Initiating Events (MIEs) based on protein structure
Gerhard Ecker
ASPIS Open Symposium
Conference,
Talk or oral contribution
25.11.2022 - 25.11.2022
Structure-based prediction of molecular initiating events - where are we?
Gerhard Ecker
3rd In silico Toxicology Conference 2022
Conference,
Talk or oral contribution
29.9.2022 - 29.9.2022
Transporter Informatics and Computational Toxicology - from QSAR to Machine Learning and beyond
Gerhard Ecker
Advanced summer School in Drug Research and Development
Summer/Winter school,
Talk or oral contribution
7.9.2022 - 7.9.2022