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?
Typically salts are not considered in QSAR models since most software do not calculate molecular descriptors on non-full connected structures, see this paper
Article Trust, But Verify: On the Importance of Chemical Structure C...
In a typical QSAR workflow salts are removed from the dataset or modified removing the counterions.
alvaMolecule (https://bit.ly/2KTYQnQ) can be used for this task.
Otherwise if want to preserve those structures you can have a look at alvaDesc (https://bit.ly/2QXRbJ0), it is a software for the calculation of molecular descriptors and fingerprints and it manages both full-connected and non-full connected structures such as salts, mixtures and ionic liquids.
This search needs a database with computer software with data entry system
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