Six CSV files containing computational predictions for 11,448 ANPDB SMILES,
generated with Ersilia models eos2gth, eos4rta, eos4zfy, eos7kpb,
eos7yti, and eos80ch. Each file has key, input (SMILES), and
model-specific endpoint columns. All files share the same key/SMILES set.
Collection: ANPDB Ersilia virtual-screening predictions
Ersilia citation: GitHub
Original data:
https://african-compounds.org/anpdb/
ANPDB paper:… See the full description on the dataset page:
https://huggingface.co/datasets/dbn4/anpdb-ersilia-predictions.
