Collaborative Estrogen Receptor Activity Prediction Project (CERAPP) Data: Prediction Set

Data and supplemental files from CERAPP (A large-scale modeling project). CERAPP combined multiple models developed in collaboration with 17 groups in the United States and Europe to predict estrogen receptor activity of a common set of 32464 chemical structures. Quantitative structure-activity relationship models and docking approaches were employed to build a total of 40 categorical and 8 continuous models for binding; agonist; and antagonist ER activity. This link provides the CERAPP Prediction Set.

本数据集包含CERAPP（一项大型建模项目）的相关数据与补充文件。CERAPP整合了美国与欧洲共17个研究团队合作开发的多款模型，用于预测32464种共有化学结构的雌激素受体（Estrogen Receptor, ER）活性。本研究采用定量构效关系（Quantitative Structure-Activity Relationship, QSAR）模型与分子对接方法，共构建了40个分类模型及8个连续模型，用以评估ER的结合活性、激动剂活性与拮抗剂活性。本链接提供CERAPP预测集。