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Compound Collections at KU 1947-2017: Cheminformatic Analysis and Computational Protein Target Prediction

submitted on 15.04.2020, 17:46 and posted on 22.04.2020, 05:13 by Zachary Pearson, Manvendra Singh, Zarko Boskovic

We report the comparison of two small-molecule collections synthesized at KU at two different eras. We used a machine learning tool to classify the compounds in these collections by their predicted protein targets. The analyses shine light on the evolution of medicinal chemistry research at the University of Kansas, and reveal several new associations between compounds and protein targets.


Email Address of Submitting Author


University of Kansas


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

No conflicts of interest.