scikit-fingerprints/MoleculeACE_chembl4005_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_chembl4005_ki
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资源简介：
ChEMBL4005 Ki数据集是从ChEMBL数据库中处理而来的，专门用于评估活性悬崖。该数据集的目标是预测分子对磷脂酰肌醇4,5-二磷酸3-激酶催化亚基α异构体的抑制常数(Ki)。数据集包含960个样本，推荐的评价指标是均方根误差(RMSE)。
The ChEMBL4005 Ki dataset is derived from the ChEMBL database and is specifically used for activity cliff evaluation. The goal of the dataset is to predict the inhibitor constant (Ki) of molecules against the Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform. The dataset contains 960 samples, and the recommended evaluation metric is the Root Mean Square Error (RMSE).
提供机构：
scikit-fingerprints
