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Nasty functions [message #1773]

Mon, 21 November 2022 06:32

sansun
Messages: 50
Registered: April 2019

Member

The datawarrior has option to calculate 'nasty' functions.

Is there a definition for these?

How similar or different are these from PAINS alerts or Eli Lilly Med Chem rules?

Thanks in advance.

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Re: Nasty functions [message #1774 is a reply to message #1773]

Mon, 21 November 2022 10:43

thomas
Messages: 731
Registered: June 2014

Senior Member

Nasty functions are a list of small substructure fragments (attached to this message), originally defined by medicinal chemists at Actelion, which should be avoided or limited when purchasing screening compounds from providers.

Attachment: nasty_functions.dwar
(Size: 3.69KB, Downloaded 335 times)

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