QSAR-TID-100895

**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: 100895, and it has 21 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·奥利尔博士、杰里米·贝纳尔博士、努雷丁·萨达维博士、拉丽莎·索尔达托娃博士、克里娜·格罗桑博士、罗斯·金教授、理查德·比克顿博士、安德鲁·霍普金斯教授以及威廉·范·霍恩博士
**来源**：MetaQSAR项目——2015年9月
**请引用**：
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，展示了多种化合物针对药物靶点TID: 100895的活性值（单位为伪pCI50）。该数据集共包含21条样本与1026个特征（含标识符与类别特征：MOLECULE_CHEMBL_ID与MEDIAN_PXC50）。
上述特征为FCFP 1024位分子指纹，由SMILES字符串生成，获取自达索系统BIOVIA的Pipeline Pilot程序。由于所有指纹位元均为直接生成，因此生成该类分子指纹通常无需进行缺失值插补。