I wrote a book with Manning Publications! I'm happy to announce that "Machine Learning for Drug Discovery" is now available via Manning's Early Access Program (MEAP)! Check it out here and use code "au35fly" for a 35% discount!
The search for novel, improved therapeutics is an important problem and impacts all of our lives. "Machine Learning for Drug Discovery" is an informative deep dive that aligns machine learning and deep learning theory with contemporary applications in drug discovery. While a cliché, it is nevertheless true: this is the book I wish I had available to me when I started my graduate studies and early career in industry. Each chapter is structured around real-world scenarios and iteratively builds up a solution with code provided every step of the way. By the end, you'll have the agency to explore, apply, replicate, and improve upon innovations and publications at the intersection of machine learning and drug discovery. Both seasoned researchers and newcomers welcome -- no prior background in chemistry or machine learning is necessary!
With MEAP, the first five chapters are immediately available along with access to a forum where we can directly discuss the projects and material. You'll also have first access to later chapters as they are progressively released, accompanying your learning pace. Next chapter coming soon, where we'll replicate the findings of a recent high impact paper! Feel free to browse (or contribute) to the official code repository, though keep in mind that significant development is still underway! Happy learning!
Hello! I'm Noah, a research scientist at Amazon within the Artificial General Intelligence (AGI) organization. My focus is on applications of large language models in dialogue systems, multilingual natural language understanding, and graph machine learning for natural language processing.
I also maintain expertise and interest in advancing the field of machine learning and drug discovery. Prior to Amazon, I earned a PhD in Computational Biology at Washington University School of Medicine in St. Louis within the Department of Pathology & Immunology (Thesis). My research focused on applications of deep learning to improving drug toxicity screening and safety assessment. For example, detecting signals from electronic health records that relate to drug-drug interactions and modeling drug metabolism networks to predict vectors of drug toxicity, formation of reactive chemical species, and likelihood of adverse drug reactions. As part of my research, I served as a core maintainer of XenoSite and I launched the XenoNet Web Server. XenoSite is a prediction web service for small molecule biochemistry that hosts an online collection of metabolism and reactivity mathematical models that systematically summarize the data from thousands of papers into a condensed and useable computational tool that predicts adduction and potential toxicity of molecules.
If you are looking for a collaborator or simply want to connect with someone who shares your passion for using technology to make a positive impact in the world, please don't hesitate to get in touch.
I am in the process of updating my website and have a few upcoming projects to announce heading into 2023 Q3, so feel free to keep checking in!
Most recent publications on Google Scholar.
‡ indicates equal contribution.
Message Passing Neural Networks Improve Prediction of Metabolite Authenticity
Noah R Flynn, S Joshua Swamidass
Journal of Chemical Information and Modeling (2023)
Cal-net: Jointly learning classification and calibration on imbalanced binary classification tasks
Arghya Datta, Noah R Flynn, S Joshua Swamidass
IJCNN (2021)
Bioactivation of Isoxazole-Containing Bromodomain and Extra-Terminal Domain (BET) Inhibitors
Noah Flynn, Michael D. Ward, Mary A. Schleiff, Corentine M.C. Laurin, Rohit Farmer, Stuart J. Conway, Gunnar Boysen, S. J. Swamidass, Grover P. Miller
Metabolites (2021)
Machine Learning on Liver-Injuring Drug Interactions with NSAIDs from Hospitalization Data
Arghya Datta‡, Noah Flynn‡, Dustyn A Barnette, Keith F Woeltje, Grover P Miller, S Joshua Swamidass
PLOS Computational Biology (2021)
Modeling the Bioactivation and Subsequent Reactivity of Drugs
Tyler B Hughes‡, Noah Flynn‡, Na Le Dang, S Joshua Swamidass
Chemical Research in Toxicology (2021)
XenoNet: Inference and Likelihood of Intermediate Metabolite Formation
Noah R Flynn, Na Le Dang, Michael D Ward, S Joshua Swamidass
Journal of Chemical Information and Modeling (2020)
Editorial: Advancements in Computational Studies of Drug Toxicity
Noah R Flynn, Grover P Miller, S Joshua Swamidass
Frontiers in Pharmacology (2023)
Message Passing Neural Networks Improve Prediction of Metabolite Authenticity
Noah R Flynn, S Joshua Swamidass
Journal of Chemical Information and Modeling (2023)
Discovery of Novel Reductive Elimination Pathway for 10-Hydroxywarfarin
Dakota L Pouncey, Dustyn A Barnette, Riley W Sinnott, Sarah J Phillips, Noah R Flynn, Howard P Hendrickson, S Joshua Swamidass, Grover Paul Miller
Frontiers in Pharmacology (2022)
Cal-net: Jointly learning classification and calibration on imbalanced binary classification tasks
Arghya Datta, Noah R Flynn, S Joshua Swamidass
IJCNN (2021)
Bioactivation of Isoxazole-Containing Bromodomain and Extra-Terminal Domain (BET) Inhibitors
Noah Flynn, Michael D. Ward, Mary A. Schleiff, Corentine M.C. Laurin, Rohit Farmer, Stuart J. Conway, Gunnar Boysen, S. J. Swamidass, Grover P. Miller
Metabolites (2021)
Machine Learning on Liver-Injuring Drug Interactions with NSAIDs from Hospitalization Data
Arghya Datta‡, Noah Flynn‡, Dustyn A Barnette, Keith F Woeltje, Grover P Miller, S Joshua Swamidass
PLOS Computational Biology (2021)
Modeling the Bioactivation and Subsequent Reactivity of Drugs
Tyler B Hughes‡, Noah Flynn‡, Na Le Dang, S Joshua Swamidass
Chemical Research in Toxicology (2021)
Significance of Multiple Bioactivation Pathways for Meclofenamate as Revealed through Modeling and Reaction Kinetics
Mary Alexandra Schleiff, Noah R Flynn, Sasin Payakachat, Benjamin Mark Schleiff, Anna O Pinson, Dennis W Province, S Joshua Swamidass, Gunnar Boysen, Grover P Miller
Drug Metabolism and Disposition (2021)
Meloxicam methyl group determines enzyme specificity for thiazole bioactivation compared to sudoxicam
Dustyn A Barnette, Mary A Schleiff, Arghya Datta, Noah Flynn, S Joshua Swamidass, Grover P Miller
Toxicology Letters (2020)
The Metabolic Forest: Predicting the Diverse Structures of Drug Metabolites
Tyler B Hughes, Na Le Dang, Ayush Kumar, Noah R Flynn, S Joshua Swamidass
Journal of Chemical Information and Modeling (2020)
XenoNet: Inference and Likelihood of Intermediate Metabolite Formation
Noah R Flynn, Na Le Dang, Michael D Ward, S Joshua Swamidass
Journal of Chemical Information and Modeling (2020)
Dual mechanisms suppress meloxicam bioactivation relative to sudoxicam
Dustyn A Barnette, Mary A Schleiff, Laura R Osborn, Noah Flynn, Matthew Matlock, S Joshua Swamidass, Grover P Miller
Toxicology (2020)
Comprehensive kinetic and modeling analyses revealed CYP2C9 and 3A4 determine terbinafine metabolic clearance and bioactivation
Dustyn A Barnette, Mary A Davis, Noah Flynn, Anirudh S Pidugu, S Joshua Swamidass, Grover P Miller
Biochemical Pharmacology (2019)
CYP2C19 and 3A4 Dominate Metabolic Clearance and Bioactivation of Terbinafine Based on Computational and Experimental Approaches
Mary A Davis, Dustyn A Barnette, Noah R Flynn, Anirudh S Pidugu, S Joshua Swamidass, Gunnar Boysen, Grover P Miller
Chemical Research in Toxicology (2019)
Full Resume in PDF.