scikit-fingerprints/MoleculeACE_chembl4792_ki
收藏Hugging Face2025-10-15 更新2025-11-01 收录
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https://hf-mirror.com/datasets/scikit-fingerprints/MoleculeACE_chembl4792_ki
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资源简介：
ChEMBL4792 Ki数据集，源自ChEMBL数据库，经过MoleculeACE处理，用于活性悬崖评估。该数据集的目的是预测分子对Orexin受体类型2的抑制常数(Ki)。包含1471个样本，任务类型为回归任务，推荐的分割方法是activity_cliff，推荐的度量标准是均方根误差(RMSE)。
The ChEMBL4792 Ki dataset, derived from the ChEMBL database and processed in MoleculeACE for activity cliff evaluation. The dataset is intended to predict the inhibitor constant (Ki) of molecules against the Orexin receptor type 2 target. It contains 1471 samples, the task type is regression, the recommended split method is activity_cliff, and the recommended metric is Root Mean Square Error (RMSE).
提供机构：
scikit-fingerprints
