openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » PAINS patterns (List of PAINS patterns)

Show: Today's Messages :: Polls :: Message Navigator

PAINS patterns [message #2382]

Thu, 23 January 2025 15:58

benderitter.p
Messages: 1
Registered: January 2025

Junior Member

Dear all,

would there be anywhere the list of SMILES / SD file considered in the assessment of PAINS patterns (in compound properties calculations)?
I checked the documentation, website and forum, but was not able to find it.

Best regards

Report message to a moderator

Re: PAINS patterns [message #2383 is a reply to message #2382]

Thu, 23 January 2025 20:23

evehom
Messages: 12
Registered: May 2015
Location: Stockholm, Sweden

Junior Member

Hi,

Attached is a list with the 480 PAINS in SMARTS format as originally published by Baell et al. These have been curated by Greg Landrum. I presume DW uses the same definitions. If a structure hits any of these it is considered a PAIN.

BW/Evert

Attachment: PAINS.txt
(Size: 56.51KB, Downloaded 51 times)

Report message to a moderator

Previous Topic:	Veiwing PDB Binding Sites in DataWarrior
Next Topic:	Importing images

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Mon Mar 31 11:38:28 CEST 2025

Total time taken to generate the page: 0.00559 seconds