scikit-fingerprints/MoleculeACE_chembl262_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_chembl262_ki
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资源简介：
ChEMBL262 Ki数据集，源自ChEMBL数据库，经过MoleculeACE处理，用于评估活性悬崖。该数据集包含856个样本，旨在预测针对糖原合成酶激酶-3β靶点的分子的抑制常数(Ki)。它适用于回归任务，推荐的分割方式是activity_cliff，评估指标是均方根误差(RMSE)。数据集与化学、生物学和医学领域相关。
The ChEMBL262 Ki dataset, derived from the ChEMBL database and processed in MoleculeACE, is used for activity cliff evaluation. It contains 856 samples and is designed to predict the inhibitor constant (Ki) of molecules against the Glycogen synthase kinase-3 beta target. It is suitable for regression tasks, with the recommended split method being activity_cliff and the evaluation metric being Root Mean Square Error (RMSE). The dataset is related to the fields of chemistry, biology, and medicine.
提供机构：
scikit-fingerprints
