QSAR-TID-10300

**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: 10300, and it has 20 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（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·范霍恩（Willem van Hoorn）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，简称QSAR）数据，展示了多种化合物针对药物靶点TID:10300的活性值（单位为伪pCI50）。该数据集共包含20条样本与1026个特征，其中包含分子标识符与类别特征字段：MOLECULE_CHEMBL_ID与MEDIAN_PXC50。这些特征为基于SMILES（Simplified Molecular Input Line Entry System）字符串生成的FCFP 1024位分子指纹，由达索系统BIOVIA的Pipeline Pilot程序生成。由于所有指纹位均为直接生成，因此该类分子指纹的生成过程通常无需进行缺失值插补。