scikit-fingerprints/MoleculeACE_chembl4203_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_chembl4203_ki
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资源简介：
ChEMBL4203 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双特异性蛋白激酶clk4靶点的抑制常数（Ki）。包含731个样本，适用于回归任务，推荐使用activity_cliff拆分方式和RMSE评估指标。
The ChEMBL4203 Ki dataset, derived from the ChEMBL database and processed through MoleculeACE, is used for activity cliff assessment. The purpose of this dataset is to predict the inhibitor constant (Ki) of molecules against the Dual Specificity Protein Kinase clk4 target. It contains 731 samples and is suitable for regression tasks, with a recommended split of activity_cliff and the RMSE metric for evaluation.
提供机构：
scikit-fingerprints
