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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

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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 149 times)

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