Publications

Found 33 results
Type [ Year(Desc)]
2010
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.
2012
D Reker, and L Malmström. "Bioinformatic challenges in targeted proteomics." Journal of Proteome Research 11, no. 9 (2012): 4393-4402.
2013
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.
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.
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.
2014
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.
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.
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, AM Perna, T Rodrigues, P Schneider, M Reutlinger, B Mönch, A Koeberle, C Lamers, M Gabler, H Steinmetz et al. "Revealing the macromolecular targets of complex natural products." Nature Chemistry 6, no. 12 (2014): 1072-1078.
2015
D Reker, and G Schneider. "Active-learning strategies in computer-assisted drug discovery." Drug Discovery Today 20, no. 4 (2015): 458-465.
T Miyao, D Reker, P Schneider, K Funatsu, and G Schneider. "Chemography of natural product space." Planta Medica 81, no. 6 (2015): 429-435.
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.
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.
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.
T Rodrigues, D Reker, J Kunze, P Schneider, and G Schneider. "Revealing the Macromolecular Targets of Fragment-Like Natural Products." Angewandte Chemie International Edition 54, no. 36 (2015): 10516-10520.
2016
T Rodrigues, D Reker, P Schneider, and G Schneider. "Counting on natural products for drug design." Nature Chemistry 8, no. 6 (2016): 531-541.
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.
D Reker, P Schneider, and G Schneider. "Multi-objective active machine learning rapidly improves structure-activity models and reveals new protein-protein interaction inhibitors." Chem. Sci. 7, no. 6 (2016): 3919-3927.
P Schneider, M Röthlisberger, D Reker, and G Schneider. "Spotting and designing promiscuous ligands for drug discovery." Chemical Communications 52, no. 6 (2016): 1135-1138.
2017
D Reker, P Schneider, G Schneider, and JB Brown. "Active learning for computational chemogenomics." Future Medicinal Chemistry 9, no. 4 (2017): 381-402.
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).
J Cui, M Hollmén, L Li, Y Chen, ST Proulx, D Reker, G Schneider, and M Detmar. "New use of an old drug: inhibition of breast cancer stem cells by benztropine mesylate." Oncotarget 8, no. 1 (2017): 1007-1022.
2019
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).
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, 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).

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