Datasets:

Derify
/

antimalarial-classification

tags:
  - chemistry
  - smiles
  - molecules
  - cheminformatics
  - classification
pretty_name: Antimalarial Classification
size_categories:
  - 1K<n<10K

Antimalarial Classification

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

Source

Original dataset page

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.