Cal-Net: Jointly Learning Classification and Calibration On Imbalanced Binary Classification Tasks

Authors: Datta, Arghya, Flynn, Noah R., Swamidass, S. Joshua

Source: 2021 International Joint Conference on Neural Networks (IJCNN) Neural Networks (IJCNN), 2021 International Joint Conference on. :1-8 Jul, 2021

Relation: 2021 International Joint Conference on Neural Networks (IJCNN)

Message Passing Neural Networks Improve Prediction of Metabolite Authenticity

Authors: Flynn, Noah R., Swamidass, S. Joshua

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 63(6):1675-1694

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632704062&indx=1&recIds=ETOCRN632704062

Significance of Multiple Bioactivation Pathways for Meclofenamate as Revealed through Modeling and Reaction Kinetics

Authors: Schleiff, Mary Alexandra, Flynn, Noah R., Payakachat, Sasin, Schleiff, Benjamin Mark, Pinson, Anna O., Province, Dennis W., Swamidass, S. Joshua, Boysen, Gunnar, Miller, Grover P. ^*

Source: In Drug Metabolism and Disposition February 2021 49(2):133-141

Metabolic Forest: Predicting the Diverse Structures of Drug Metabolites

Authors: Hughes, Tyler B., Le Dang, Na, Kumar, Ayush, Flynn, Noah R., Swamidass, S. Joshua

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 60(10):4702-4716

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632684412&indx=1&recIds=ETOCRN632684412

XenoNet: Inference and Likelihood of Intermediate Metabolite Formation

Authors: Flynn, Noah R., Le Dang, Na, Ward, Michael D., Swamidass, S. Joshua

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 60(7):3431-3449

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632689352&indx=1&recIds=ETOCRN632689352

CYP2C19 and 3A4 Dominate Metabolic Clearance and Bioactivation of Terbinafine Based on Computational and Experimental Approaches

Authors: Davis, Mary A., Barnette, Dustyn A., Flynn, Noah R., Pidugu, Anirudh S., Swamidass, S. Joshua, Boysen, Gunnar, Miller, Grover P.

Source: Chemical research in toxicology. 32(6):1151-1164

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN631485120&indx=1&recIds=ETOCRN631485120

Machine learning liver-injuring drug interactions with non-steroidal anti-inflammatory drugs (NSAIDs) from a retrospective electronic health record (EHR) cohort.

Authors: Datta, Arghya¹ (AUTHOR), Flynn, Noah R.² (AUTHOR), Barnette, Dustyn A.³ (AUTHOR), Woeltje, Keith F.^4,5 (AUTHOR), Miller, Grover P.³ (AUTHOR), Swamidass, S. Joshua² (AUTHOR) swamidass@gmail.com

Source: PLoS Computational Biology. 7/6/2021, Vol. 17 Issue 7, p1-24. 24p. 6 Charts, 5 Graphs.

Subject Terms: *ELECTRONIC health records, *DRUG side effects, *DRUG interactions, *ANTI-inflammatory agents, *DICLOFENAC, *MEDICAL personnel

Discovery of Novel Reductive Elimination Pathway for 10-Hydroxywarfarin.

Authors: Pouncey, Dakota L., Barnette, Dustyn A., Sinnott, Riley W., Phillips, Sarah J., Flynn, Noah R., Hendrickson, Howard P., Swamidass, S. Joshua, Miller, Grover P.

Source: Frontiers in Pharmacology; 1/13/2022, Vol. 12, p1-13, 13p

Subject Terms: HEMATOPOIESIS, BLOOD coagulation, WARFARIN, HYDROXYL group, ALCOHOL, CYTOCHROMES, PROTEIN S

Recent advances in computational metabolite structure predictions and altered metabolic pathways assessment to inform drug development processes.

Authors: Schleiff, Mary Alexandra, Dhaware, Deepika, Sodhi, Jasleen K., de Bruyn Kops, Christina, Stork, Conrad, Šícho, Martin, Kochev, Nikolay, Svozil, Daniel, Jeliazkova, Nina, Kirchmair, Johannes, Djoumbou-Feunang, Yannick, Fiamoncini, Jarlei, Gil-de-la-Fuente, Alberto, Greiner, Russell, Manach, Claudine, Wishart, David S., Hughes, Tyler B., Le Dang, Na, Kumar, Ayush, Flynn, Noah R.

Source: Drug Metabolism Reviews; May2021, Vol. 53 Issue 2, p173-187, 15p

Subject Terms: DRUG development, DRUG side effects, DRUG interactions, DRUG metabolism, DRUG efficacy, GENETIC polymorphisms

Editorial: Advancements in computational studies of drug toxicity.

Authors: Flynn, Noah R., Miller, Grover P., Swamidass, S. Joshua

Source: Frontiers in Pharmacology; 2023, p1-2, 2p

Subject Terms: DRUG toxicity, DRUG side effects

Bioactivation of Isoxazole-Containing Bromodomain and Extra-Terminal Domain (BET) Inhibitors.

Authors: Flynn, Noah R., Ward, Michael D., Schleiff, Mary A., Laurin, Corentine M. C., Farmer, Rohit, Conway, Stuart J., Boysen, Gunnar, Swamidass, S. Joshua, Miller, Grover P.

Source: Metabolites (2218-1989); Jun2021, Vol. 11 Issue 6, p390-390, 1p

Subject Terms: ISOXAZOLES, QUINONE methides, QUINONE, DRUG development, PREDICTION models, METABOLITES, GLUTATHIONE