scikit-fingerprints/

MoleculeNet_ClinTox

Load and return the ClinTox dataset, part of MoleculeNet [1] benchmark. It is intended to be used through scikit-fingerprints library. The task is to predict drug approval viability, by predicting clinical trial toxicity and final FDA approval status. Both tasks are binary.

Characteristic Description

Tasks 2

Task type multitask classification

Total samples 1477

Recommended split scaffold

Recommended metric AUROC

[1]… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_ClinTox.