Why did PAINS hit a nerve?

“CDD spotlight” recently interviewed prof. Jonathan Baell the author of the notorious PAINS paper.

PAINS or Pan Assay Interference Compounds, are a class of compounds that commonly show up in high throughput screens (HTS) for small molecule inhibitors (you can read more about them here , here  and here).

When asked why in his opinion this paper made such an impact, Baell gave an interesting answer: basically it really hit a nerve, and the timing was just right. According to Baell, their group lead some of the first academic HTS efforts, and stumbled upon these PAINS molecules again and again. By the time the paper was published, there were probably dozens of academic labs performing screens and it really resonated with them. Another possible reason for the wide acceptance of this work might have been ex-pharma people, turned academics, who knew these molecules from their past but could not talk about them. Baell mentions for instance that for Chris Lipinski “it was a breath of fresh air…”.

From a practical stand-point you can use this server from the Oprea group to filter your molecules and avoid future PAINS.



Written by Nir London in: Interviews | Tags: , , ,

Two job openings at UCB coming soon!

Two computational structural biologist job openings will be opening soon at UCB. Check out the Jobs Board for more information.

Written by Xavier Ambroggio in: Jobs | Tags: , , , ,

Protein–protein interaction inhibitors get into the groove

In a recent ‘News and Analysis’ piece on Nature Reviews Drug Discovery,  Asher Mullard, heralds the advancement in drug discovery efforts against Protein-protein interactions – “the unmined biology gold reserve”.



GPCR resources

G-protein coupled receptors comprise a large family of receptors that mediates signal transduction pathways. This family is extremely important and is the hub of drug discovery efforts. A recent market research reports that GPCR targeted drugs which now account for 25% of the pharmaceutical market are expected to increase market share to nearly 50% by 2012. While major pharma companies are increasingly entering into collaborations with GPCR platform development companies leading to pathbreaking drug discoveries. From the structural biology point of view it was just recently that a second crystal structure of a GPCR was solved, meaning that huge efforts are still necessary in modeling these important targets. To aid the ongoing efforts, we present a collection of online GPCR resources. 


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