Publications

Found 40 results
Type [ Year(Asc)]
2023
Y Wen, Z Li, Y Xiang, and D Reker. "Improving Molecular Machine Learning Through Adaptive Subsampling with Active Learning." (2023).
Y Xiang, Y-H Tang, G Lin, and D Reker. "Interpretable Molecular Property Predictions Using Marginalized Graph Kernels." (2023).
2022
Y Shi, C-H Lin, D Reker, C Steiger, K Hess, J Collins, S Tamang, K Ishida, A Lopes, J Wainer et al. "A machine learning liver-on-a-chip system for safer drug formulation." (2022).
A Abramson, AR Kirtane, Y Shi, G Zhong, JE Collins, S Tamang, K Ishida, A Hayward, J Wainer, NU Rajesh et al. "Oral mRNA delivery using capsule-mediated gastrointestinal tissue injections." Matter 5, no. 3 (2022): 975-987.
2021
K Lee, A Yang, YC Lin, D Reker, GJL Bernardes, and T Rodrigues. "Combating small-molecule aggregation with machine learning." Cell Reports Physical Science 2, no. 9 (2021).
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.
J Wollborn, LO Hassenzahl, D Reker, HF Staehle, AM Omlor, W Baar, KB Kaufmann, F Ulbrich, C Wunder, S Utzolino et al. "Diagnosing capillary leak in critically ill patients: development of an innovative scoring instrument for non-invasive detection." Annals of Intensive Care 11, no. 1 (2021).
C Steiger, NV Phan, H-W Huang, H Sun, JN Chu, D Reker, D Gwynne, J Collins, S Tamang, R McManus et al. "Dynamic Monitoring of Systemic Biomarkers with Gastric Sensors." Advanced Science (Weinheim, Baden Wurttemberg, Germany) 8, no. 24 (2021).
2020
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).
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, 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, 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.
T von Erlach, S Saxton, Y Shi, D Minahan, D Reker, F Javid, Y-AL Lee, C Schoellhammer, T Esfandiary, C Cleveland et al. "Robotically handled whole-tissue culture system for the screening of oral drug formulations." Nature Biomedical Engineering 4, no. 5 (2020): 544-559.
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).
D Reker. "Practical considerations for active machine learning in drug discovery." Drug Discovery Today: Technologies 32-33 (2019): 73-79.
L Li, CC Koh, D Reker, JB Brown, H Wang, NK Lee, H-H Liow, H Dai, H-M Fan, L Chen et al. "Predicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees." Scientific Reports 9, no. 1 (2019).
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.
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.

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