New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
- Author(s)
- Baell, JB; Holloway, GA;
- Details
- Publication Year 2010-04-08,Volume 53,Issue #7,Page 2719-2740
- Journal Title
- JOURNAL OF MEDICINAL CHEMISTRY
- Publication Type
- Journal Article
- Abstract
- 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.
- Publisher
- AMER CHEMICAL SOC
- Keywords
- SMALL-MOLECULE INHIBITORS; HIV-1 INTEGRASE INHIBITORS; ACTIVATED-RECEPTOR-GAMMA; ANTHRAX LETHAL FACTOR; POLYMERASE ALLOSTERIC INHIBITORS; IMMUNODEFICIENCY-VIRUS TYPE-1; PROTEIN-TYROSINE PHOSPHATASES; ALPHA-GLUCOSIDASE INHIBITORS; DEPENDENT RNA-POLYMERASE; HIGH-THROUGHPUT SCREEN
- Publisher's Version
- https://doi.org/10.1021/jm901137j
- Terms of Use/Rights Notice
- Refer to copyright notice on published article.
Creation Date: 2010-04-08 12:00:00