Chemistry Dashboard Data: Physprop Analysis

The data associated with the publication “An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modeling” represents the curated data associated with the OPERA models used to predicted properties for the CompTox Chemistry Data. The data include the training and test data sets as well as the KNIME workflows used to perform the curation of the data. For a full understanding of the data and workflows we recommend accessing the publication also.

与论文《用于处理定量结构-活性关系（Quantitative Structure-Activity Relationship，QSAR）建模所用公开数据集内化学错误与不一致性的自动化整理流程》相关联的数据，即为与用于预测CompTox化学数据集（CompTox Chemistry Data）属性的OPERA模型相关的经整理后数据集。该数据集包含训练集、测试集，以及用于执行数据整理工作的KNIME工作流。若要全面了解该数据集与相关工作流，建议同时查阅该论文。