posted on 2025-05-28, 17:32authored bySeung Kyun HaSeung Kyun Ha, Dipannita Kalyani, Michael West, Klavs F. Jensen
This repository contains reaction data and modeling codes for the publication "Developing Pharmaceutically Relevant Pd-Catalyzed C–N Coupling Reactivity Models Leveraging High-Throughput Experimentation" (Ha, S. K.; Kalyani, D.; West, M. S.; Xu, J.; Lam, Y.-h.; Struble, T.; Dreher, S.; Krska, S. W.; Buchwald, S. L.; Jensen, K. F. J. Am. Chem. Soc.2025, DOI: 10.1021/jacs.5c00933).
Please cite the above paper when using this dataset.
Reaction data (before and after deduplication) are provided as csv files. Other processed data files and model codes are provided in a compressed folder, with additional details outlined in the accompanying readme.txt.
Funding
Machine Learning for Pharmaceutical Discovery and Synthesis (MLPDS) consortium at MIT
National Institutes of Health (Award number: R35-GM122483)
Postdoctoral Fellowship program at Merck & Co., Inc., Rahway, NJ, USA