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New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

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† The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria 3052, Australia
‡ Cancer Therapeutics-CRC P/L, 4 Research Avenue, La Trobe R&D Park, Bundoora, Victoria 3086, Australia
*To whom correspondence should be addressed. Phone: +61 3 9345 2108. Fax: +61 3 9345 2211. E-mail: [email protected]
Cite this: J. Med. Chem. 2010, 53, 7, 2719–2740
Publication Date (Web):February 4, 2010
https://doi.org/10.1021/jm901137j
Copyright © 2010 American Chemical Society
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    Abstract

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    This report describes a number of substructural features which can help to identify compounds that appear as frequent hitters (promiscuous compounds) in many biochemical high throughput screens. The compounds identified by such substructural features are not recognized by filters commonly used to identify reactive compounds. Even though these substructural features were identified using only one assay detection technology, such compounds have been reported to be active from many different assays. In fact, these compounds are increasingly prevalent in the literature as potential starting points for further exploration, whereas they may not be.

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    Supporting tables and figures as described in the text, including our PAINS filters in Sybyl line notation. This material is available free of charge via the Internet at http://pubs.acs.org.

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