openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » Nasty functions (relation to PAINS?)

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

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.

Report message to a moderator

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

Mon, 21 November 2022 10:43

thomas
Messages: 747
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 833 times)

Report message to a moderator

Previous Topic:	Generate tautomers
Next Topic:	ChemAxon plugin

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Tue Oct 27 17:01:13 CET 2026

Total time taken to generate the page: 0.00564 seconds