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Derify
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antimalarial-classification

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chemistry
smiles
molecules
cheminformatics
classification
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Antimalarial Classification

Binary classification dataset of small molecules represented as SMILES for predicting antimalarial activity.

Source

Data fields

  • smiles (string): Canonical, isomeric SMILES. Unmodified from the source.
  • label (int): Binary activity label, {0: Inactive, 1: Active}.

Citation

Mswahili, M.E.; Ndomba, G.E.; Jo, K.; Jeong, Y.-S. Graph Neural Network and BERT Model for Antimalarial Drug Predictions Using Plasmodium Potential Targets. Applied Sciences, 2024, 14(4), 1472. https://doi.org/10.3390/app14041472

Please cite the authors above if you use this dataset.
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