American Chemical Society
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Gini Coefficients as a Single Value Metric to Define Chemical Probe Selectivity

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posted on 2020-07-09, 20:17 authored by Andrei Ursu, Jessica L. Childs-Disney, Alicia J. Angelbello, Matthew G. Costales, Samantha M. Meyer, Matthew D. Disney
Selectivity is a key requirement of high-quality chemical probes and lead medicines; however, methods to quantify and compare the selectivity of small molecules have not been standardized across the field. Herein, we discuss the origins and use of a comprehensive, single value term to quantify selectivity, the Gini coefficient. Case studies presented include compounds that target protein kinases, small molecules that bind RNA structures, and small molecule chimeras that bind to and degrade the target RNA. With an increasing number of transcriptome- and proteome-wide studies, we submit that reporting Gini coefficients as a quantitative descriptor of selectivity should be used broadly.