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

22 April 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

cheminformatics
compound libraries
chemical archaeology
protein binders

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