QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018

This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3018 (TID: 12725), and it has 141 rows and 1024 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. They were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not us本数据集包含来自ChEMBL第17版的定量构效关系（Quantitative Structure-Activity Relationship, QSAR）数据，呈现了多种化合物针对药物靶点ChEMBL编号CHEMBL3018（靶点ID：12725）的活性数值，活性值单位为伪pCI50。该数据集共包含141行数据与1024个特征（不含分子ID与类别特征：molecule_id及pXC50）。上述特征为由SMILES字符串生成的FCFP 1024位分子指纹（FCFP 1024-bit Molecular Fingerprints），通过达索系统生物维亚（Dassault Systèmes BIOVIA）的Pipeline Pilot程序获取。分子指纹的生成未使用