scikit-fingerprints/MoleculeACE_chembl4616_ec50
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_chembl4616_ec50
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资源简介：
ChEMBL4616 EC50数据集是ChEMBL数据库的一部分，经过MoleculeACE处理，用于评估活性悬崖。该数据集的目的是通过scikit-fingerprints库来预测分子对生长激素促分泌素受体1目标的半最大有效浓度（EC50）。它包含682个样本，适合进行回归任务，并推荐使用activity_cliff进行数据分割和RMSE作为性能度量。
The ChEMBL4616 EC50 dataset is a part of the ChEMBL database, processed through MoleculeACE for activity cliff evaluation. It is intended to predict the half maximal effective concentration (EC50) of molecules against the Growth hormone secretagogue receptor type 1 target using the scikit-fingerprints library. It contains 682 samples and is suitable for regression tasks, with a recommended split using activity_cliff and RMSE as the performance metric.
提供机构：
scikit-fingerprints
