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Consistent Cell‐selective Analog Series as Constellation Luminaries in Chemical Space
Author(s) -
Naveja J. Jesús,
MedinaFranco José L.
Publication year - 2020
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.202000061
Subject(s) - chemical space , series (stratigraphy) , false positive paradox , cell , false positives and false negatives , computational biology , computer science , chemical library , chemistry , combinatorial chemistry , drug discovery , biology , biochemistry , artificial intelligence , small molecule , paleontology
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.