scikit-fingerprints/

MoleculeACE_chembl3979_ec50

ChEMBL3979 dataset, originally part of ChEMBL database [1], processed in MoleculeACE [2] for activity cliff evaluation. It is intended to be use through scikit-fingerprints library. The task is to predict the half maximal effective concentration (EC50) of molecules against the Peroxisome proliferator-activated receptor delta target.

Characteristic Description

Tasks 1

Task type regression

Total samples 1125

Recommended split activity_cliff… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeACE_chembl3979_ec50.