scbirlab/

stokes-2020-ai

SMILES of compounds used for training and prediction in:

Stokes, J. M., Yang, K., ..., Collins, J. J. (2020). A Deep Learning Approach to Antibiotic Discovery. Cell, 180(4), 688–702.e13. https://doi.org/10.1016/j.cell.2020.01.021 PMID: 32084340; PMCID: PMC8349178.

The SMILES strings have been canonicalized, and split into training (70%), validation (15%), and test (15%) sets by Murcko scaffold. Additional features like molecular weight and topological polar… See the full description on the dataset page: https://huggingface.co/datasets/scbirlab/stokes-2020-ai.