Publications

Rodrigues, Tiago, Nadine Hauser, Daniel Reker, Michael Reutlinger, Tiffany Wunderlin, Jacques Hamon, Guido Koch, and Gisbert Schneider. “Multidimensional de novo design reveals 5-HT2B receptor-selective ligands.” Angewandte Chemie (International Ed. in English) 54, no. 5 (January 2015): 1551–55. https://doi.org/10.1002/anie.201410201.

Reker, Daniel, Anna M. Perna, Tiago Rodrigues, Petra Schneider, Michael Reutlinger, Bettina Mönch, Andreas Koeberle, et al. “Revealing the macromolecular targets of complex natural products.” Nature Chemistry 6, no. 12 (December 2014): 1072–78. https://doi.org/10.1038/nchem.2095.

Schneider, Gisbert, Daniel Reker, Tiago Rodrigues, and Petra Schneider. “Coping with polypharmacology by computational medicinal chemistry.” Chimia 68, no. 9 (September 2014): 648–53. https://doi.org/10.2533/chimia.2014.648.

Reker, Daniel, Michael Seet, Max Pillong, Christian P. Koch, Petra Schneider, Matthias C. Witschel, Matthias Rottmann, et al. “Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents.” Angewandte Chemie (International Ed. in English) 53, no. 27 (July 2014): 7079–84. https://doi.org/10.1002/anie.201311162.

Reker, Daniel, Tiago Rodrigues, Petra Schneider, and Gisbert Schneider. “Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus.” Proceedings of the National Academy of Sciences of the United States of America 111, no. 11 (March 2014): 4067–72. https://doi.org/10.1073/pnas.1320001111.

Lötsch, Jörn, Gisbert Schneider, Daniel Reker, Michael J. Parnham, Petra Schneider, Gerd Geisslinger, and Alexandra Doehring. “Common non-epigenetic drugs as epigenetic modulators.” Trends in Molecular Medicine 19, no. 12 (December 2013): 742–53. https://doi.org/10.1016/j.molmed.2013.08.006.

Rodrigues, T., F. Roudnicky, C. P. Koch, T. Kudoh, D. Reker, M. Detmar, and G. Schneider. “De novo design and optimization of Aurora A kinase inhibitors.” Chemical Science 4, no. 3 (March 1, 2013): 1229–33. https://doi.org/10.1039/c2sc21842a.

Reutlinger, Michael, Christian P. Koch, Daniel Reker, Nickolay Todoroff, Petra Schneider, Tiago Rodrigues, and Gisbert Schneider. “Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules.” Molecular Informatics 32, no. 2 (February 2013): 133–38. https://doi.org/10.1002/minf.201200141.

Reker, Daniel, and Lars Malmström. “Bioinformatic challenges in targeted proteomics.” Journal of Proteome Research 11, no. 9 (September 2012): 4393–4402. https://doi.org/10.1021/pr300276f.

Reker, Daniel, Stefan Katzenbeisser, and Kay Hamacher. “Computation of mutual information from Hidden Markov Models.” Computational Biology and Chemistry 34, no. 5–6 (December 2010): 328–33. https://doi.org/10.1016/j.compbiolchem.2010.08.005.