scikit-fingerprints/MoleculeACE_chembl3979_ec50
收藏Hugging Face2025-10-15 更新2025-11-01 收录
下载链接：
https://hf-mirror.com/datasets/scikit-fingerprints/MoleculeACE_chembl3979_ec50
下载链接
链接失效反馈官方服务：
资源简介：
ChEMBL3979数据集，原始数据来自ChEMBL数据库，经过MoleculeACE处理用于活性悬崖评估。该数据集用于预测分子对过氧化物酶增殖体激活受体delta目标的半最大效应浓度（EC50）。包含1个任务，为回归任务，共有1125个样本。推荐的样本划分方法是activity_cliff，评估指标为均方根误差（RMSE）。
The ChEMBL3979 dataset, originally from the ChEMBL database, has been processed in MoleculeACE for activity cliff evaluation. The dataset is used to predict the half maximal effective concentration (EC50) of molecules against the Peroxisome proliferator-activated receptor delta target. It contains 1 task, which is a regression task, with a total of 1125 samples. The recommended sample split method is activity_cliff, and the evaluation metric is Root Mean Square Error (RMSE).
提供机构：
scikit-fingerprints
