scikit-fingerprints/MoleculeACE_chembl287_ki
收藏Hugging Face2025-10-15 更新2025-11-01 收录
下载链接：
https://hf-mirror.com/datasets/scikit-fingerprints/MoleculeACE_chembl287_ki
下载链接
链接失效反馈官方服务：
资源简介：
MoleculeACE ChEMBL287 Ki数据集，源自ChEMBL数据库，经过MoleculeACE处理用于评估活性悬崖。该数据集的目标是预测分子对Sigma非阿片类细胞内受体的抑制常数(Ki)。数据集包含1328个样本，适用于回归任务，推荐使用activity_cliff方式进行数据拆分，并以均方根误差(RMSE)作为评估指标。
The MoleculeACE ChEMBL287 Ki dataset, derived from the ChEMBL database and processed in MoleculeACE for activity cliff evaluation. The objective of the dataset is to predict the inhibitor constant (Ki) of molecules against the Sigma non-opioid intracellular receptor. It contains 1328 samples, is suitable for regression tasks, and recommends using the activity_cliff method for data splitting, with the Root Mean Square Error (RMSE) as the evaluation metric.
提供机构：
scikit-fingerprints
