Publications, Patents, Books and Book Chapters
Showing entries 1 - 10 out of 248
2023
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
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
Sosnina, E, Sosnin, S & Fedorov, M 2023, 'Improvement of multi‑task learning by data enrichment: application for drug discovery', Journal of Computer-Aided Molecular Design, vol. 37, no. 4, pp. 183-200. https://doi.org/10.1007/s10822-023-00500-w
Huang, J & Ecker, G 2023, 'A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance', Molecules, vol. 28, no. 2, 495, pp. 494. https://doi.org/10.3390/molecules28020495
2022
Schrempf, A, Bernardo, S, Arasa Verge, EA, Ramirez Otero, MA, Wilson, J, Kirchhofer, D, Timelthaler, G, Ambros, AM, Kaya, A, Wieder, M, Ecker, GF, Winter, GE, Costanzo, V & Loizou, JI 2022, 'POLθ processes ssDNA gaps and promotes replication fork progression in BRCA1-deficient cells', Cell Reports, vol. 41, no. 9, 111716. https://doi.org/10.1016/j.celrep.2022.111716
Smajic, A, Grandits, M & Ecker, GF 2022, 'Using Jupyter Notebooks for re-training machine learning models', Journal of Cheminformatics, vol. 14, no. 1, 54. https://doi.org/10.1186/s13321-022-00635-2
Decker, S, Taschauer, A, Geppl, E, Pirhofer, V, Schauer, M, Pöschl, S, Kopp, F, Richter, L, Ecker, GF, Sami, H & Ogris, M 2022, 'Structure-based peptide ligand design for improved epidermal growth factor receptor targeted gene delivery', European Journal of Pharmaceutics and Biopharmaceutics, vol. 176, pp. 211-221. https://doi.org/10.1016/j.ejpb.2022.05.004
Füzi, B, Malik-Sheriff, RS, Manners, EJ, Hermjakob, H & Ecker, GF 2022, 'KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study', Journal of Cheminformatics, vol. 14, no. 1, 37. https://doi.org/10.1186/s13321-022-00615-6
Naga, D, Muster, W, Musvasva, E & Ecker, GF 2022, 'Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules', Journal of Cheminformatics, vol. 14, no. 1, 27. https://doi.org/10.1186/s13321-022-00603-w