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Dataset profile:
The data was collected from 4 publications listed below:
or – The data was uploaded from the online database www.database.com
All experiments were conducted in the same lab and experiment protocol is published (add reference)
Data curation
All chemical 3D structures were cleaned using OCHEM cleaning protocol. The standardization was performed in OCHEM.
All salt counter ions were removed and resulting ions were neutralized.
Descriptors
This model was built using Dragon 6 descriptors. For more information please refer to (add reference)
Validation
The model was built using 5-fold cross validation together with an external validation set.
Results:
Model stats are as below:
Applicability domain: