scikit-fingerprints/MoleculeACE_chembl237_ki
MoleculeACE ChEMBL237 Ki ChEMBL237 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 Kappa-type opioid receptor target. Characteristic Description Tasks 1 Task type regression Total samples 2603 Recommended split activity_cliff Recommended metric RMSE… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeACE_chembl237_ki.
| Author / organization | scikit-fingerprints |
|---|---|
| License (as declared) | cc-by-sa-3.0 |
| Downloads | 280 (as reported by Hugging Face) |
| Likes | 0 |
| Created | 23 September 2025 |
| Last updated at source | 15 October 2025 |
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- 17 Oct 2026 Description: MoleculeACE ChEMBL237 Ki ChEMBL237 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 inhibit → MoleculeACE ChEMBL237 Ki ChEMBL237 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 inhibit
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