fingerprint
MoleculeNet_BACE
MoleculeNet BACE
BACE dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict binding results for a set of inhibitors of humanβ-secretase 1 (BACE-1).
Characteristic
Description
Tasks
1
Task type
classification
Total samples
1513
Recommended split
scaffold
Recommended metricAUROC
References
[1]
Govindan Subramanian et al.
"Computational Modeling of β-Secretase 1 (BACE-1)… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_BACE.MoleculeNet_PCBA
MoleculeNet PCBA
PCBA (PubChem BioAssay) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict biological activity against 128 bioassays, generated by high-throughput screening (HTS). All tasks are binary active/non-active.
Note that targets have missing values. Algorithms should be evaluated only on present labels. For training data, you may want to impute them, e.g. with zeros.
Characteristic… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_PCBA.LRGB_Peptides-func
LRGB Peptides-func
Peptides-func (Peptides functional) dataset, part of Long Range Graph Benchmark (LRGB) [1]. It is intended to be used through
scikit-fingerprints library.
The task is to predict functional properties of peptides.
Characteristic
Description
Tasks
10
Task type
classification
Total samples
15535
Recommended split
stratified random
Recommended metric
AUPRC
References
[1]
Dwivedi, Vijay Prakash, et al.
"Long Range Graph Benchmark"… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/LRGB_Peptides-func.MoleculeNet_Tox21
MoleculeNet Tox21
Tox21 dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict 12 toxicity targets, including nuclear receptors and stress response pathways. All tasks are binary.
Note that targets have missing values. Algorithms should be evaluated only on present labels. For training data, you may want to impute them, e.g. with zeros.
Characteristic
Description
Tasks
12
Task type
multitask… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_Tox21.MoleculeNet_ESOL
MoleculeNet ESOL
ESOL (Estimated SOLubility) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict aqueous solubility. Targets are log-transformed, and the unit is log mols per litre (log Mol/L).
Characteristic
Description
Tasks
1
Task type
regression
Total samples
1128
Recommended split
scaffold
Recommended metric
RMSE
References
[1]
John S. Delaney
"ESOL: Estimating… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_ESOL.MoleculeNet_BBBP
MoleculeNet BBBP
BBBP (Blood-Brain Barrier Penetration) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict blood-brain barrier penetration (barrier permeability) of small drug-like molecules.
Characteristic
Description
Tasks
1
Task type
classification
Total samples
2039
Recommended split
scaffold
Recommended metric
AUROC
References
[1]
Ines Filipa Martins et al.
"A… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_BBBP.
