Pan-assay interference compounds

Pan-assay interference compounds (often abbreviated as PAINS) are a class of chemical compounds that are often false positives in high-throughput screening (HTS) of chemical libraries for identification of active compounds in drug discovery.

Overview

PAINS are compounds that interfere with the assay detection system or form reactive compounds under the assay conditions, leading to false positive results. They are a major concern in drug discovery as they can lead to wasted time and resources in following up on these false leads.

Identification

PAINS can be identified through various methods, including chemoinformatics approaches that use machine learning algorithms to predict PAINS based on their chemical structure. Other methods include experimental approaches such as counter-screening and orthogonal assays.

Impact on Drug Discovery

The impact of PAINS on drug discovery is significant. They can lead to false leads, wasting valuable time and resources. Furthermore, they can also lead to incorrect conclusions about the mechanism of action of a potential drug, leading to further wasted resources in the development process.

Mitigation Strategies

Several strategies can be employed to mitigate the impact of PAINS on drug discovery. These include the use of more selective assays, counter-screening, and the use of predictive models to identify potential PAINS before they are tested in assays.

See Also

• Drug discovery
• High-throughput screening
• Chemoinformatics
• Machine learning in drug discovery