如何在药物筛选中鉴别假阳性化合物——From HitGen

小刚刚

All Pain, No Gain.

It is inevitable that hits fromHTS campaigns comprise predominantly false positives among the real hits-ifthere are any.  Compounds can be regardedas false positives for a number of reasons, for example, those that interferein binding interactions by forming aggregates, those that are protein-reactive,or those that directly interfere in assay signaling.

In the following old article,they describe a number of substructural features which can help to identifycompounds that appear as frequent hitters (promiscuous compounds) in manybiochemical high throughput screens. The compounds identified by suchsubstructural features are not recognized by filters commonly used to identifyreactive compounds.

Somesuggestions for filtration of PAINs from libraries which comes from a seminar

l  Learndisreputable structures.

Software toolsare available but they are no match for sharp-eye scientists!

l  Checkthe literature.

SciFinder,Reaxys, BadApple, Pubchem for similar structures

l  Assessassays.

Crossverifying by different assays.

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

DOI: 10.1021/jm901137j

Editor:lqg-hitgen

静水蓝心

又是英文

四叶花

有点高深

小刚刚

静水蓝心 发表于 2016-11-29 12:35
又是英文

毕竟要工作，不能一个字一个字翻译成英文呀