Consistent Cell‐selective Analog Series as Constellation Luminaries in Chemical Space
J. Jesús Naveja, José L. Medina‐Franco · Molecular Informatics · 2020
High-throughput screening data of compounds consistently tested against the same panel of cell lines is a rich source of information for interrogating cell-selectivity of a compound. Nevertheless, there is a high risk of false positives for these rapid-testing strategies. Then, a single cell-inactive compound can be mistakenly labeled as highly cell-selective if a false positive occurs in any of the cell assays. More interesting would be the case of a series of analogs, which are structurally related compounds, that have a trend to be active only against a small number of cells. To this end, it is herein proposed a proof-of-concept of a method for finding consistent cell-selective analog series of chemical compounds through analysis of high-throughput cell-compound screening data systematically obtained. Furthermore, statistics for quantifying cell-promiscuity and consistency of an analog series are presented.