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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 56 - 60 out of 312
Jain, S, Grandits, M & Ecker, GF 2018, 'Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein', European Journal of Pharmaceutical Sciences, vol. 122, pp. 134-143. https://doi.org/10.1016/j.ejps.2018.06.022
Schuetz, DA, Seidel, T, Garon, A, Martini, R, Körbel, M, Ecker, GF & Langer, T 2018, 'GRAIL: GRids of phArmacophore Interaction fieLds', Journal of Chemical Theory and Computation, vol. 14, no. 9, pp. 4958–4970. https://doi.org/10.1021/acs.jctc.8b00495
Siebert, DCB, Wieder, M, Schlener, L, Scholze, P, Boresch, S, Langer, T, Schnürch, M, Mihovilovic, MD, Richter, L, Ernst, M & Ecker, G 2018, 'SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site', Journal of Chemical Information and Modeling, vol. 58, no. 8, pp. 1682-1696. https://doi.org/10.1021/acs.jcim.8b00199
Ecker, G, Troger, F, Jain, S & Zdrazil, B 2018, 'Inhibitors of the mitochondrial respiratory complex - Structure-based prediction of toxicity', American Chemical Society. Abstracts of Papers (at the National Meeting), vol. 256.
Zdrazil, B, Jain, S, Klinting, S, Escher, S, Ecker, G & Norinder, U 2018, 'Machine learning models for predicting hepatic steatosis based on in vivo data', American Chemical Society. Abstracts of Papers (at the National Meeting), vol. 256.
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