期刊
MOLECULAR INFORMATICS
卷 39, 期 12, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.202000061
关键词
cancer drug discovery; constellation plots; hit-to-lead cores; phenotypic screening; structure-activity relationships
类别
资金
- Consejo Nacional de Ciencia y Tecnologia, Mexico (CONACyT) [282785]
- CONACyT [622969]
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.
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