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Supplementary codes and data for "Developing Pharmaceutically Relevant Pd-Catalyzed C–N Coupling Reactivity Models Leveraging High-Throughput Experimentation" (DOI: 10.1021/jacs.5c00933)

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posted on 2025-05-28, 17:32 authored by Seung 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

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