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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 21 - 25 out of 311
Ackloo, S, Al-awar, R, Amaro, RE, Arrowsmith, CH, Azevedo, H, Batey, RA, Bengio, Y, Betz, UAK, Bologa, CG, Chodera, JD, Cornell, WD, Dunham, I, Ecker, GF, Edfeldt, K, Edwards, AM, Gilson, MK, Gordijo, CR, Hessler, G, Hillisch, A, Hogner, A, Irwin, JJ, Jansen, JM, Kuhn, D, Leach, AR, Lee, AA, Lessel, U, Morgan, MR, Moult, J, Muegge, I, Oprea, T, Perry, BG, Riley, P, Rousseaux, SAL, Saikatendu, KS, Santhakumar, V, Schapira, M, Scholten, C, Todd, MH, Vedadi, M, Volkamer, A & Willson, TM 2022, 'CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding', Nature reviews chemistry, vol. 6, no. 4, pp. 287-295. https://doi.org/10.1038/s41570-022-00363-z
Brecklinghaus, T, Albrecht, W, Kappenberg, F, Duda, J, Vartak, N, Edlund, K, Marchan, R, Ghallab, A, Cadenas, C, Günther, G, Leist, M, Zhang, M, Gardner, I, Reinders, J, Russel, FGM, Foster, AJ, Williams, DP, Damle-Vartak, A, Grandits, M, Ecker, G, Kittana, N, Rahnenführer, J & Hengstler, JG 2022, 'The hepatocyte export carrier inhibition assay improves the separation of hepatotoxic from non-hepatotoxic compounds', Chemico-Biological Interactions, vol. 351, 109728. https://doi.org/10.1016/j.cbi.2021.109728
Loser, D, Grillberger, K, Hinojosa, MG, Blum, J, Haufe, Y, Danker, T, Johansson, Y, Möller, C, Nicke, A, Bennekou, SH, Gardner, I, Bauch, C, Walker, P, Forsby, A, Ecker, GF, Kraushaar, U & Leist, M 2021, 'Acute effects of the imidacloprid metabolite desnitro-imidacloprid on human nACh receptors relevant for neuronal signaling', Archives of Toxicology, vol. 95, no. 12, pp. 3695-3716. https://doi.org/10.1007/s00204-021-03168-z
Kickinger, S, Lie, MEK, Suemasa, A, Al-Khawaja, A, Fujiwara, K, Watanabe, M, Wilhelmsen, KS, Falk-Petersen, CB, Frølund, B, Shuto, S, Ecker, GF & Wellendorph, P 2021, 'Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1', Frontiers in Chemistry, vol. 9, 736457. https://doi.org/10.3389/fchem.2021.736457
Loser, D, Hinojosa, MG, Blum, J, Schaefer, J, Brüll, M, Johansson, Y, Suciu, I, Grillberger, K, Danker, T, Möller, C, Gardner, I, Ecker, GF, Bennekou, SH, Forsby, A, Kraushaar, U & Leist, M 2021, 'Functional alterations by a subgroup of neonicotinoid pesticides in human dopaminergic neurons', Archives of Toxicology, vol. 95, no. 6, pp. 2081-2107. https://doi.org/10.1007/s00204-021-03031-1
Activities
Showing entries 1 - 5 out of 202
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
Hypothesis generation for variant effects using a KNIME workflow for automatic mapping of disease-related mutations onto 3D protein structures
Jiahui Huang
,
Claire Colas
,
Gerhard Ecker
ACS Fall 2022
Conference,
Poster presentation
21.8.2022 - 21.8.2022