scikit-fingerprints/

TDC_cyp3a4_veith

CYP P450 3A4 Inhibition dataset by Veith et al., part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library. The task is to predict the binding results for a set of inhibitors of CYP3A4 enzyme, part of cytochromes P450 family.

Characteristic Description

Tasks 1

Task type classification

Total samples 12328

Recommended split scaffold

Recommended metric AUROC

[1] Veith… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/TDC_cyp3a4_veith.