scikit-fingerprints/MoleculeACE_chembl214_ki

MoleculeACE ChEMBL214 Ki ChEMBL214 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 5-hydroxytryptamine receptor 1a target. Characteristic Description Tasks 1 Task type regression Total samples 3317 Recommended split activity_cliff Recommended metric RMSE… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeACE_chembl214_ki.