What IC50 value is to be used for the enumerated SMILES in data augmentation for ML model training?

30 January 2024 0 7K Report

I have carried out SMILE enumeration for data augmentation in ML model. Originally I had 300 SMILES and have augmented it to 10-fold, thus resulting in 3000 SMILES (Reference: Article SMILES Enumeration as Data Augmentation for Neural Network M...

). I want to use the augmented data to train a model to predict IC50 values. So, for the enumerated SMILES, should I be using the IC50 value of its respective parent SMILE? Kindly guide me. Thanks in advance!

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