scikit-fingerprints/MoleculeACE_chembl2971_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_chembl2971_ki
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资源简介：
ChEMBL2971 Ki数据集，源自ChEMBL数据库，经过MoleculeACE处理，用于评估分子的活性悬崖。该数据集的目的是预测分子对Tyrosine-protein kinase jak2目标的抑制常数(Ki)，属于回归任务类型，包含976个样本。推荐的训练集和测试集划分方法是基于活性悬崖，评估指标是均方根误差(RMSE)。
The ChEMBL2971 Ki dataset, derived from the ChEMBL database and processed through MoleculeACE, is used for activity cliff assessment. The objective of the dataset is to predict the inhibitor constant (Ki) of molecules against the Tyrosine-protein kinase jak2 target, which falls under the regression task type. It contains a total of 976 samples. The recommended split method for training and test sets is based on activity cliffs, with the root mean square error (RMSE) as the evaluation metric.
提供机构：
scikit-fingerprints
