QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331

This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL2331 (TID: 12229), and it has 233 rows and 2 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Basic Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

本数据集收录了来自ChEMBL第17版的定量结构-活性关系（Quantitative Structure-Activity Relationship，QSAR）数据，展示了多款化合物针对药物靶点ChEMBL_ID: CHEMBL2331（TID: 12229）的生物活性值，活性值单位为伪pCI50。该数据集共包含233条样本记录与2个有效特征（未计入分子ID与类别特征：molecule_id及pXC50）。上述特征为基于简化分子线性输入规范（Simplified Molecular Input Line Entry System，SMILES）字符串生成的基础分子描述符。本数据集已完成缺失值填充（采用中位数填充策略），同时已开展特征选择处理。