Free tool to find PAINS patterns

Dear Ligand Discovery Fans

There is a new tool to help you find PAINS patterns, part of ZINC15:

http://zinc15.docking.org/patterns/home/

Enter the molecule (SMILES, ZINC ID, Name or Draw it) and click "Identify". If a PAINS pattern matches, it will be shown. An empty result indicates no match. Since it is in ZINC15, it is scriptable. You can run it on millions of molecules, for free.

Like all things in ZINC15, this is a work in progress. Should you find an error in one of our PAINS patterns (provenance is described in Sterling, JCIM, 2015 http://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5b00559) please alert us and we will fix the problem promptly.

For instance, if you were to read the most cited paper in JCIM in 2015,
http://pubs.acs.org/doi/abs/10.1021/ci400686d

you might think, hmmm, that looks a lot like a https://en.wikipedia.org/wiki/Rhodanine. You can check this using our tool.

you will find that the molecules are https://en.wikipedia.org/wiki/Rhodanine s, which were notorious for over a decade before the Baell J Med Chem 2010 PAINS paper.

The PAINS name is Ene_rhod_a(235).

A video about this will follow in January 2016.

-- John