Detection and prevention of aggregation-based false positives in STD-NMR-based fragment screening

Amelia Vom, Stephen James Headey, Geqing Wang, Benvenuto Capuano, Elizabeth Yuriev, Martin Scanlon, Jamie Scott Simpson

Research output: Contribution to journalArticleResearchpeer-review

8 Citations (Scopus)


Aggregation of small organic compounds is a problem encountered in a variety of assay screening formats where it often results in detection of false positives. A saturation transfer difference-NMR-detected screen of a commercially available fragment library, followed by biochemical assay, identified several inhibitors of the enzyme ketopantoate reductase. These inhibitors were subsequently revealed to be aggregation-based false positives. Modification of the fragment screen by addition of detergent in the saturation transfer difference-NMR experiments allowed an assay format to be developed that resulted in the identification of genuine hit molecules suitable for further development.
Original languageEnglish
Pages (from-to)1518 - 1524
Number of pages7
JournalAustralian Journal of Chemistry
Issue number12
Publication statusPublished - 2013

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