Counting on natural products for drug design
Rodrigues, Tiago, Reker, Daniel, Schneider, Petra, Schneider, Gisbert
Published in Nature chemistry (25.04.2016)
Published in Nature chemistry (25.04.2016)
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Journal Article
DeepDelta: predicting ADMET improvements of molecular derivatives with deep learning
Fralish, Zachary, Chen, Ashley, Skaluba, Paul, Reker, Daniel
Published in Journal of cheminformatics (27.10.2023)
Published in Journal of cheminformatics (27.10.2023)
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Journal Article
Computational advances in combating colloidal aggregation in drug discovery
Reker, Daniel, Bernardes, Gonçalo J. L., Rodrigues, Tiago
Published in Nature chemistry (01.05.2019)
Published in Nature chemistry (01.05.2019)
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Journal Article
Revealing the Macromolecular Targets of Fragment-Like Natural Products
Rodrigues, Tiago, Reker, Daniel, Kunze, Jens, Schneider, Petra, Schneider, Gisbert
Published in Angewandte Chemie International Edition (01.09.2015)
Published in Angewandte Chemie International Edition (01.09.2015)
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Journal Article
Revealing the macromolecular targets of complex natural products
Reker, Daniel, Perna, Anna M., Rodrigues, Tiago, Schneider, Petra, Reutlinger, Michael, Mönch, Bettina, Koeberle, Andreas, Lamers, Christina, Gabler, Matthias, Steinmetz, Heinrich, Müller, Rolf, Schubert-Zsilavecz, Manfred, Werz, Oliver, Schneider, Gisbert
Published in Nature chemistry (01.12.2014)
Published in Nature chemistry (01.12.2014)
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Journal Article
Yoked learning in molecular data science
Li, Zhixiong, Xiang, Yan, Wen, Yujing, Reker, Daniel
Published in Artificial intelligence in the life sciences (01.06.2024)
Published in Artificial intelligence in the life sciences (01.06.2024)
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Journal Article
Machine Learning Uncovers Food- and Excipient-Drug Interactions
Reker, Daniel, Shi, Yunhua, Kirtane, Ameya R., Hess, Kaitlyn, Zhong, Grace J., Crane, Evan, Lin, Chih-Hsin, Langer, Robert, Traverso, Giovanni
Published in Cell reports (Cambridge) (17.03.2020)
Published in Cell reports (Cambridge) (17.03.2020)
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Journal Article
Data-driven learning of structure augments quantitative prediction of biological responses
Ha, Yuanchi, Ma, Helena R, Wu, Feilun, Weiss, Andrea, Duncker, Katherine, Xu, Helen Z, Lu, Jia, Golovsky, Max, Reker, Daniel, You, Lingchong
Published in PLoS computational biology (03.06.2024)
Published in PLoS computational biology (03.06.2024)
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Journal Article
Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules
Reutlinger, Michael, Koch, Christian P., Reker, Daniel, Todoroff, Nickolay, Schneider, Petra, Rodrigues, Tiago, Schneider, Gisbert
Published in Molecular informatics (01.02.2013)
Published in Molecular informatics (01.02.2013)
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Journal Article
Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA
Perna, Anna M., Rodrigues, Tiago, Schmidt, Thomas P., Böhm, Manja, Stutz, Katharina, Reker, Daniel, Pfeiffer, Bernhard, Altmann, Karl-Heinz, Backert, Steffen, Wessler, Silja, Schneider, Gisbert
Published in Angewandte Chemie International Edition (24.08.2015)
Published in Angewandte Chemie International Edition (24.08.2015)
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Journal Article
Diagnosing capillary leak in critically ill patients: development of an innovative scoring instrument for non-invasive detection
Wollborn, Jakob, Hassenzahl, Lars O., Reker, Daniel, Staehle, Hans Felix, Omlor, Anne Marie, Baar, Wolfgang, Kaufmann, Kai B., Ulbrich, Felix, Wunder, Christian, Utzolino, Stefan, Buerkle, Hartmut, Kalbhenn, Johannes, Heinrich, Sebastian, Goebel, Ulrich
Published in Annals of intensive care (15.12.2021)
Published in Annals of intensive care (15.12.2021)
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Journal Article
New use of an old drug: inhibition of breast cancer stem cells by benztropine mesylate
Cui, Jihong, Hollmén, Maija, Li, Lina, Chen, Yong, Proulx, Steven T, Reker, Daniel, Schneider, Gisbert, Detmar, Michael
Published in Oncotarget (03.01.2017)
Published in Oncotarget (03.01.2017)
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Journal Article
Combating small-molecule aggregation with machine learning
Lee, Kuan, Yang, Ann, Lin, Yen-Chu, Reker, Daniel, Bernardes, Gonçalo J.L., Rodrigues, Tiago
Published in Cell reports physical science (22.09.2021)
Published in Cell reports physical science (22.09.2021)
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Journal Article
Angiopoietin-2 is associated with capillary leak and predicts complications after cardiac surgery
Wollborn, Jakob, Zhang, Zilu, Gaa, Julie, Gentner, Moritz, Hausmann, Christian, Saenger, Felix, Weise, Karina, Justice, Samuel, Funk, Jean-Luca, Staehle, Hans Felix, Thomas, Marie, Bruno, Raphael R., Saravi, Babak, Friess, Jan O., Marx, Markus, Buerkle, Hartmut, Trummer, Georg, Muehlschlegel, Jochen D., Reker, Daniel, Goebel, Ulrich, Ulbrich, Felix
Published in Annals of intensive care (08.08.2023)
Published in Annals of intensive care (08.08.2023)
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Journal Article
Deorphaning Pyrrolopyrazines as Potent Multi-Target Antimalarial Agents
Reker, Daniel, Seet, Michael, Pillong, Max, Koch, Christian P., Schneider, Petra, Witschel, Matthias C., Rottmann, Matthias, Freymond, Céline, Brun, Reto, Schweizer, Bernd, Illarionov, Boris, Bacher, Adelbert, Fischer, Markus, Diederich, François, Schneider, Gisbert
Published in Angewandte Chemie International Edition (01.07.2014)
Published in Angewandte Chemie International Edition (01.07.2014)
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Journal Article