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Toxicity Results [message #56]

Wed, 11 March 2015 16:36

felipe.ferraz
Messages: 2
Registered: March 2015

Junior Member

Hi!

I'm starting to use DataWarrior and I have a doubt about the Toxicity Prediction Results. What does it means a none prediction? I'm asking because on the documentation, there is no mention to a none result, only to low/medium/high risk.

Does it means that there is no risk predicted or that there is no prediction for that category? If it means that there is no prediction, why is that? Cause there is no information on the database to compare with my compound or is it a problem on the compounds structure I'm using?

Thanks!

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Re: Toxicity Results [message #57 is a reply to message #56]

Wed, 11 March 2015 22:36

thomas
Messages: 715
Registered: June 2014

Senior Member

Hi Felipe,

you are right and I was not really aware of it: While DataWarrior and property explorer use the same mechanism to predict whether there might be a potential toxicity risk of a compound, both tools use different names for the categories. The three property explorer categories high-medium-low are called high-low-none in DataWarrior. The current documentation in DataWarrior is taken from the property explorer and therefore misleading. 'none' is maybe a little more correct, because it means that no substructures are present in the query structure that were identified in the training data to be a potential indication of toxicity in the respective class. I will update the documentaion accordingly.

Thomas

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Re: Toxicity Results [message #58 is a reply to message #57]

Thu, 12 March 2015 12:29

felipe.ferraz
Messages: 2
Registered: March 2015

Junior Member

Thank you very much for the clarification Thomas!
Regards,
Felipe

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