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head of group
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.
Contact hours for students: Monday 13:00, send an e-mail to arrange an appointment at least three days in advance!
Hemmerich, J, Asilar, E & Ecker, GF 2020, 'COVER: conformational oversampling as data augmentation for molecules', Journal of Cheminformatics. doi.org/10.1186/s13321-020-00420-z
Cosco, J, Scalise, M, Colas, C, Galluccio, M, Martini, R, Rovella, F, Mazza, T, Ecker, GF & Indiveri, C 2020, 'ATP modulates SLC7A5 (LAT1) synergistically with cholesterol', Scientific Reports, vol. 10, no. 1, pp. 16738. doi.org/10.1038/s41598-020-73757-y
Hemmerich, J & Ecker, GF 2020, 'In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways', Wiley Interdisciplinary Reviews. Computational Molecular Science. doi.org/10.1002/wcms.1475
Troger, F, Delp, J, Funke, M, van der Stel, W, Colas, C, Leist, M, van de Water, B & Ecker, GF 2020, 'Identification of mitochondrial toxicants by combined in silico and in vitro studies – A structure-based view on the adverse outcome pathway', Computational Toxicology, vol. 14, pp. 100123. doi.org/10.1016/j.comtox.2020.100123