scikit-fingerprints/MoleculeACE_chembl204_ki

MoleculeACE ChEMBL204 Ki ChEMBL204 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 inhibitor constant (Ki) of molecules against the Prothrombin target. Characteristic Description Tasks 1 Task type regression Total samples 2754 Recommended split activity_cliff Recommended metric RMSE References… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeACE_chembl204_ki.