11 November 2019 2 6K Report

Hi, I'm working on QSAR modelling for toxicity prediction.

In data collection and processing step, how can I process salt compounds that include one metal cation with more than two organic anions(Mn+ --- nA-) or vice versa? (i. e. 8-Hydroxyquinoline sulfate)

Should I use only one organic part in the salt or use all?

I think if I use only one molecule in the salt, the bioactivity of the compound might be changed...

My dataset is pretty small so I want to discard my chemicals from the dataset as less as possible.

Is there any ways?

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