Publications

Found 33 results
[ Type(Desc)] Year
Journal Article
D Reker, P Schneider, G Schneider, and JB Brown. "Active learning for computational chemogenomics." Future Medicinal Chemistry 9, no. 4 (2017): 381-402.
D Reker, and G Schneider. "Active-learning strategies in computer-assisted drug discovery." Drug Discovery Today 20, no. 4 (2015): 458-465.
D Reker, EA Hoyt, GJL Bernardes, and T Rodrigues. "Adaptive Optimization of Chemical Reactions with Minimal Experimental Information." Cell Reports Physical Science 1, no. 11 (2020).
D Reker, and RA Lewis. "Advanced Editorial to announce a JCAMD Special Issue on Artificial Intelligence and Machine Learning." Journal of Computer Aided Molecular Design 33, no. 11 (2019).
N Brown, P Ertl, R Lewis, T Luksch, D Reker, and N Schneider. "Artificial intelligence in chemistry and drug design." Journal of Computer Aided Molecular Design 34, no. 7 (2020): 709-715.
D Reker, and L Malmström. "Bioinformatic challenges in targeted proteomics." Journal of Proteome Research 11, no. 9 (2012): 4393-4402.
M Reutlinger, CP Koch, D Reker, N Todoroff, P Schneider, T Rodrigues, and G Schneider. "Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules." Molecular Informatics 32, no. 2 (2013): 133-138.
T Miyao, D Reker, P Schneider, K Funatsu, and G Schneider. "Chemography of natural product space." Planta Medica 81, no. 6 (2015): 429-435.
J Lötsch, G Schneider, D Reker, MJ Parnham, P Schneider, G Geisslinger, and A Doehring. "Common non-epigenetic drugs as epigenetic modulators." Trends in Molecular Medicine 19, no. 12 (2013): 742-753.
D Reker, S Katzenbeisser, and K Hamacher. "Computation of mutual information from Hidden Markov Models." Computational Biology and Chemistry 34, no. 5-6 (2010): 328-333.
D Reker, GJL Bernardes, and T Rodrigues. "Computational advances in combating colloidal aggregation in drug discovery." Nature Chemistry 11, no. 5 (2019): 402-418.
D Reker, Y Rybakova, AR Kirtane, R Cao, JW Yang, N Navamajiti, A Gardner, RM Zhang, T Esfandiary, J L'Heureux et al. "Computationally guided high-throughput design of self-assembling drug nanoparticles." Nature Nanotechnology 16, no. 6 (2021): 725-733.
G Schneider, D Reker, T Rodrigues, and P Schneider. "Coping with polypharmacology by computational medicinal chemistry." Chimia International Journal for Chemistry 68, no. 9 (2014): 648-653.
T Rodrigues, D Reker, P Schneider, and G Schneider. "Counting on natural products for drug design." Nature Chemistry 8, no. 6 (2016): 531-541.
T Rodrigues, F Roudnicky, CP Koch, T Kudoh, D Reker, M Detmar, and G Schneider. "De novo design and optimization of Aurora A kinase inhibitors." Chem. Sci. 4, no. 3 (2013): 1229-1233.
T Rodrigues, D Reker, M Welin, M Caldera, C Brunner, G Gabernet, P Schneider, B Walse, and G Schneider. "De Novo Fragment Design for Drug Discovery and Chemical Biology." Angewandte Chemie International Edition 54, no. 50 (2015): 15079-15083.
D Reker, M Seet, M Pillong, CP Koch, P Schneider, MC Witschel, M Rottmann, C Freymond, R Brun, B Schweizer et al. "Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents." Angewandte Chemie International Edition 53, no. 27 (2014): 7079-7084.
G Schneider, D Reker, T Chen, K Hauenstein, P Schneider, and K-H Altmann. "Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide." Angewandte Chemie International Edition 55, no. 40 (2016): 12408-12411.
AM Perna, T Rodrigues, TP Schmidt, M Böhm, K Stutz, D Reker, B Pfeiffer, K-H Altmann, S Backert, S Wessler et al. "Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA." Angewandte Chemie International Edition 54, no. 35 (2015): 10244-10248.
D Reker, SM Blum, P Wade, C Steiger, and G Traverso. "Historical Evolution and Provider Awareness of Inactive Ingredients in Oral Medications." Pharm Res 37, no. 12 (2020).
D Reker, T Rodrigues, P Schneider, and G 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 (2014): 4067-4072.
D Reker, SM Blum, C Steiger, KE Anger, JM Sommer, J Fanikos, and G Traverso. ""Inactive" ingredients in oral medications." Science Translational Medicine 11, no. 483 (2019).
D Reker, Y Shi, AR Kirtane, K Hess, GJ Zhong, E Crane, C-H Lin, R Langer, and G Traverso. "Machine Learning Uncovers Food- and Excipient-Drug Interactions." Cell Reports 30, no. 11 (2020): 3710-3716.e4.
F Grisoni, D Reker, P Schneider, L Friedrich, V Consonni, R Todeschini, A Koeberle, O Werz, and G Schneider. "Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening." Molecular Informatics 36, no. 1-2 (2017).
T Rodrigues, N Hauser, D Reker, M Reutlinger, T Wunderlin, J Hamon, G Koch, and G Schneider. "Multidimensional de novo design reveals 5-HT2B receptor-selective ligands." Angewandte Chemie International Edition 54, no. 5 (2015): 1551-1555.

Pages