openmolecules.org Forum: Functionality

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

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

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 125 times)

Report message to a moderator

[Message index]

		PAINS patterns By: benderitter.p on Thu, 23 January 2025 15:58
		Re: PAINS patterns By: evehom on Thu, 23 January 2025 20:23

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

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Mon Aug 18 07:22:32 CEST 2025

Total time taken to generate the page: 0.06022 seconds