dataset_name
string | description
string | reference
string | tasks
list | num_tasks
int64 | splits
list | features
dict | citation
string |
|---|---|---|---|---|---|---|---|
MoleculeACE
|
Molecule Activity Cliff Estimation (MoleculeACE) dataset with protein sequences
|
https://pubs.acs.org/doi/10.1021/acs.jcim.2c01073
|
[
"CHEMBL239_EC50",
"CHEMBL4792_Ki",
"CHEMBL231_Ki",
"CHEMBL4616_EC50",
"CHEMBL4005_Ki",
"CHEMBL238_Ki",
"CHEMBL2971_Ki",
"CHEMBL234_Ki",
"CHEMBL262_Ki",
"CHEMBL2147_Ki",
"CHEMBL233_Ki",
"CHEMBL4203_Ki",
"CHEMBL244_Ki",
"CHEMBL1871_Ki",
"CHEMBL264_Ki",
"CHEMBL218_EC50",
"CHEMBL214_Ki",
"CHEMBL3979_EC50",
"CHEMBL228_Ki",
"CHEMBL1862_Ki",
"CHEMBL2047_EC50",
"CHEMBL237_Ki",
"CHEMBL2034_Ki",
"CHEMBL235_EC50",
"CHEMBL237_EC50",
"CHEMBL287_Ki",
"CHEMBL219_Ki",
"CHEMBL204_Ki",
"CHEMBL2835_Ki",
"CHEMBL236_Ki"
] | 30
|
[
"train",
"test"
] |
{
"smiles": "SMILES representation of the molecule",
"activity_value": "Activity value (pEC50/pKi)",
"protein_sequence": "Amino acid sequence of the target protein",
"chembl_id": "ChEMBL target identifier",
"task": "Task name"
}
|
@article{vanTilborg2022,
title={Exposing the Limitations of Molecular Machine Learning with Activity Cliffs},
author={van Tilborg, Derek and Alenicheva, Alisa and Grisoni, Francesca},
journal={Journal of Chemical Information and Modeling},
year={2022},
publisher={ACS Publications}
}
|
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