openmolecules.org Forum: Functionality » thresholds and weights of toxicity risk

Home » DataWarrior » Functionality » thresholds and weights of toxicity risk

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

Re: thresholds and weights of toxicity risk [message #1990 is a reply to message #1986]

Thu, 24 August 2023 14:58

thomas
Messages: 730
Registered: June 2014

Senior Member

Dear Norwid,

I admit that fitness criteria are not covered by the manual, because originally they were very simple.

The calculated combined toxicity risk of a compound is simply the sum of risk contributions from the 4 toxicity classes (mutagenic, tumorigenic, irritant, and reproductive effective. A low risk contributes 1, a higjh risk contributes 2 to the combined score. Thus, a non-existing combined risk would be 0 and the very unlikely theoretical maximum is 8.

Threshold may be fractional numbers, because they describe the sigmoid curve that translate the risk (0...8) into a fitness (1...0)

The determination, whether a compound is assigned a no, low or high risk is based on a statistical approach based on whether and which fragments are present from a predefined fragment list, which are frequently found in toxic compound of the particular toxicity class.

Hope, this explains it somewhat...

[Updated on: Thu, 24 August 2023 14:58]

Report message to a moderator

[Message index]

		thresholds and weights of toxicity risk By: nbehrnd on Tue, 22 August 2023 17:45
		Re: thresholds and weights of toxicity risk By: thomas on Thu, 24 August 2023 14:58
		Re: thresholds and weights of toxicity risk By: nbehrnd on Fri, 25 August 2023 10:21

Previous Topic:	Generating Hyperspace input
Next Topic:	Category Filter logic

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Tue May 20 16:57:10 CEST 2025

Total time taken to generate the page: 0.04289 seconds