scikit-fingerprints/MoleculeACE_chembl2835_ki
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资源简介：
ChEMBL2835 Ki数据集，源自ChEMBL数据库，经过MoleculeACE处理，用于评估分子的活性 cliffs。该数据集包含615个样本，目的是通过回归任务预测针对Tyrosine-protein kinase jak1目标的分子的抑制常数(Ki)。推荐使用activity_cliff进行数据分割，并以均方根误差(RMSE)作为性能评估指标。
The ChEMBL2835 Ki dataset, derived from the ChEMBL database and processed through MoleculeACE, is used for activity cliff evaluation. It contains 615 samples and aims to predict the inhibitor constant (Ki) of molecules against the Tyrosine-protein kinase jak1 target through a regression task. The recommended data split is activity_cliff, with Root Mean Square Error (RMSE) as the performance metric.
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scikit-fingerprints
