QSAR-TID-12471

**Author**: Dr Ivan Olier, Dr Jeremy Besnard, Dr Noureddin Sadawi, Dr Larisa Soldatova, Dr Crina Grosan, Prof Ross King, Dr Richard Bickerton, Prof Andrew Hopkins and Dr Willem van Hoorn
**Source**: MetaQSAR project - September 2015
**Please cite**:

This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target TID: 12471, and it has 406 rows and 1026 features (including IDs and class feature: MOLECULE_CHEMBL_ID and MEDIAN_PXC50). The features represent FCFP 1024bit Molecular Fingerprints which were generated from SMILES strings. They were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints does not usually require missing value imputation as all bits are generated.

**作者**：伊万·奥利耶（Ivan Olier）博士、杰里米·贝纳尔（Jeremy Besnard）博士、努雷丁·萨达维（Noureddin Sadawi）博士、拉丽莎·索尔达托娃（Larisa Soldatova）博士、克里娜·格罗桑（Crina Grosan）博士、罗斯·金（Ross King）教授、理查德·比克顿（Richard Bickerton）博士、安德鲁·霍普金斯（Andrew Hopkins）教授以及威廉·范·胡恩（Willem van Hoorn）博士
**来源**：MetaQSAR项目——2015年9月
**请引用**：
本数据集包含源自ChEMBL第17版的定量结构-活性关系（Quantitative Structure-Activity Relationship, QSAR）数据，展示了多个化合物针对药物靶点TID:12471的活性值（单位为伪pCI50）。该数据集共包含406条样本与1026个特征（包括标识类特征MOLECULE_CHEMBL_ID以及类别特征MEDIAN_PXC50）。此处的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FCFP 1024位分子指纹（FCFP 1024bit Molecular Fingerprints），通过达索系统BIOVIA的Pipeline Pilot程序获取。由于所有指纹位均为直接生成，因此生成分子指纹通常无需进行缺失值填充。