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

Thu, 23 January 2025 20:23

evehom
Messages: 11
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 22 times)

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

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