Publications
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Oral mRNA delivery using capsule-mediated gastrointestinal tissue injections." Matter 5, no. 3 (2022): 975-987.
"Combating small-molecule aggregation with machine learning." Cell Reports Physical Science 2, no. 9 (2021).
"Computationally guided high-throughput design of self-assembling drug nanoparticles." Nature Nanotechnology 16, no. 6 (2021): 725-733.
"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).
"Dynamic Monitoring of Systemic Biomarkers with Gastric Sensors." Advanced Science (Weinheim, Baden Wurttemberg, Germany) 8, no. 24 (2021).
"Adaptive Optimization of Chemical Reactions with Minimal Experimental Information." Cell Reports Physical Science 1, no. 11 (2020).
"Artificial intelligence in chemistry and drug design." Journal of Computer Aided Molecular Design 34, no. 7 (2020): 709-715.
"Historical Evolution and Provider Awareness of Inactive Ingredients in Oral Medications." Pharm Res 37, no. 12 (2020).
"Machine Learning Uncovers Food- and Excipient-Drug Interactions." Cell Reports 30, no. 11 (2020): 3710-3716.e4.
"Robotically handled whole-tissue culture system for the screening of oral drug formulations." Nature Biomedical Engineering 4, no. 5 (2020): 544-559.
"Advanced Editorial to announce a JCAMD Special Issue on Artificial Intelligence and Machine Learning." Journal of Computer Aided Molecular Design 33, no. 11 (2019).
"Computational advances in combating colloidal aggregation in drug discovery." Nature Chemistry 11, no. 5 (2019): 402-418.
""Inactive" ingredients in oral medications." Science Translational Medicine 11, no. 483 (2019).
"Practical considerations for active machine learning in drug discovery." Drug Discovery Today: Technologies 32-33 (2019): 73-79.
"Predicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees." Scientific Reports 9, no. 1 (2019).
"Active learning for computational chemogenomics." Future Medicinal Chemistry 9, no. 4 (2017): 381-402.
"Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening." Molecular Informatics 36, no. 1-2 (2017).
"New use of an old drug: inhibition of breast cancer stem cells by benztropine mesylate." Oncotarget 8, no. 1 (2017): 1007-1022.
"Counting on natural products for drug design." Nature Chemistry 8, no. 6 (2016): 531-541.
"Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide." Angewandte Chemie International Edition 55, no. 40 (2016): 12408-12411.
"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.
"Spotting and designing promiscuous ligands for drug discovery." Chemical Communications 52, no. 6 (2016): 1135-1138.
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