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The high rate of clinical response to protein-kinase-targeting drugs matched to cancer patients with specific genomic alterations has prompted efforts to use cancer cell line (CCL) profiling to identify additional biomarkers of small-molecule sensitivities. We have quantitatively measured the sensitivity of 242 genomically characterized CCLs to an Informer Set of 354 small molecules that target many...
Computational data mining and visualization techniques play a central part in the extraction of structure–activity relationship (SAR) information from compound sets including high-throughput screening data. Standard statistical and classification techniques can be used to organize data sets and evaluate the chemical neighborhood of potent hits; however, such methods are limited in their ability to...
The problem of how to explore structure–activity relationships (SARs) systematically is still largely unsolved in medicinal chemistry. Recently, data analysis tools have been introduced to navigate activity landscapes and to assess SARs on a large scale. Initial investigations reveal a surprising heterogeneity among SARs and shed light on the relationship between ‘global’ and ‘local’ SAR features...
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