Publications

2019

Reker, Daniel, and Richard A. Lewis. “Advanced Editorial to announce a JCAMD Special Issue on Artificial Intelligence and Machine Learning.” Journal of Computer-Aided Molecular Design 33, no. 11 (November 2019): 941. https://doi.org/10.1007/s10822-019-00264-2.

Li, Li, Ching Chiek Koh, Daniel Reker, J. B. Brown, Haishuai Wang, Nicholas Keone Lee, Hien-Haw Liow, et al. “Predicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees.” Scientific Reports 9, no. 1 (May 2019): 7703. https://doi.org/10.1038/s41598-019-43125-6.

Reker, Daniel, Steven M. Blum, Christoph Steiger, Kevin E. Anger, Jamie M. Sommer, John Fanikos, and Giovanni Traverso. “"Inactive" ingredients in oral medications.” Science Translational Medicine 11, no. 483 (March 2019): eaau6753. https://doi.org/10.1126/scitranslmed.aau6753.

Reker, Daniel. “Cheminformatic Analysis of Natural Product Fragments.,” 110:143–75, 2019. https://doi.org/10.1007/978-3-030-14632-0_5.

Reker, Daniel, Yulia Rybakova, Ameya Kirtane, Ruonan Cao, Jee Won Yang, Natsuda Navamajiti, Apolonia Gardner, et al. “Computationally guided high-throughput design of self-assembling drug nanoparticles,” 2019. https://doi.org/10.1101/786251.

2018

Reker, Daniel, and J. B. Brown. “Selection of Informative Examples in Chemogenomic Datasets.,” 1825:369–410, 2018. https://doi.org/10.1007/978-1-4939-8639-2_13.

2017

Reker, Daniel, Petra Schneider, Gisbert Schneider, and J. B. Brown. “Active learning for computational chemogenomics.” Future Medicinal Chemistry 9, no. 4 (March 2017): 381–402. https://doi.org/10.4155/fmc-2016-0197.

Grisoni, Francesca, Daniel Reker, Petra Schneider, Lukas Friedrich, Viviana Consonni, Roberto Todeschini, Andreas Koeberle, Oliver Werz, and Gisbert Schneider. “Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening.” Molecular Informatics 36, no. 1–2 (January 2017). https://doi.org/10.1002/minf.201600091.

Cui, Jihong, Maija Hollmén, Lina Li, Yong Chen, Steven T. Proulx, Daniel Reker, Gisbert Schneider, and Michael Detmar. “New use of an old drug: inhibition of breast cancer stem cells by benztropine mesylate.” Oncotarget 8, no. 1 (January 2017): 1007–22. https://doi.org/10.18632/oncotarget.13537.

2016

Schneider, Gisbert, Daniel Reker, Tao Chen, Kurt Hauenstein, Petra Schneider, and Karl-Heinz Altmann. “Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide.” Angewandte Chemie (International Ed. in English) 55, no. 40 (September 2016): 12408–11. https://doi.org/10.1002/anie.201605707.

Rodrigues, Tiago, Daniel Reker, Petra Schneider, and Gisbert Schneider. “Counting on natural products for drug design.” Nature Chemistry 8, no. 6 (June 2016): 531–41. https://doi.org/10.1038/nchem.2479.

Reker, D., P. Schneider, and G. Schneider. “Multi-objective active machine learning rapidly improves structure-activity models and reveals new protein-protein interaction inhibitors.” Chemical Science 7, no. 6 (June 2016): 3919–27. https://doi.org/10.1039/c5sc04272k.

Schneider, P., M. Röthlisberger, D. Reker, and G. Schneider. “Spotting and designing promiscuous ligands for drug discovery.” Chemical Communications (Cambridge, England) 52, no. 6 (January 2016): 1135–38. https://doi.org/10.1039/c5cc07506h.

2015

Rodrigues, Tiago, Daniel Reker, Martin Welin, Michael Caldera, Cyrill Brunner, Gisela Gabernet, Petra Schneider, Björn Walse, and Gisbert Schneider. “De Novo Fragment Design for Drug Discovery and Chemical Biology.” Angewandte Chemie (International Ed. in English) 54, no. 50 (December 2015): 15079–83. https://doi.org/10.1002/anie.201508055.

Rodrigues, Tiago, Daniel Reker, Jens Kunze, Petra Schneider, and Gisbert Schneider. “Revealing the Macromolecular Targets of Fragment-Like Natural Products.” Angewandte Chemie (International Ed. in English) 54, no. 36 (September 2015): 10516–20. https://doi.org/10.1002/anie.201504241.

Perna, Anna M., Tiago Rodrigues, Thomas P. Schmidt, Manja Böhm, Katharina Stutz, Daniel Reker, Bernhard Pfeiffer, et al. “Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA.” Angewandte Chemie (International Ed. in English) 54, no. 35 (August 2015): 10244–48. https://doi.org/10.1002/anie.201504035.

Reker, Daniel, and Gisbert Schneider. “Active-learning strategies in computer-assisted drug discovery.” Drug Discovery Today 20, no. 4 (April 2015): 458–65. https://doi.org/10.1016/j.drudis.2014.12.004.

Miyao, Tomoyuki, Daniel Reker, Petra Schneider, Kimito Funatsu, and Gisbert Schneider. “Chemography of natural product space.” Planta Medica 81, no. 6 (April 2015): 429–35. https://doi.org/10.1055/s-0034-1396322.

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.

2014

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.

2013

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.