QSAR-TID-12587

**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: 12587, and it has 157 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·霍普金斯教授与威廉·范霍恩博士
**数据来源**：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，呈现了多种化合物针对药物靶点TID:12587的活性数值，其单位为伪pCI50。该数据集共包含157条记录与1026个特征，其中涵盖ID类特征与类别特征：MOLECULE_CHEMBL_ID及MEDIAN_PXC50。本次所用特征为FCFP 1024位分子指纹，由SMILES字符串生成，通过达索系统BIOVIA的Pipeline Pilot程序获取。由于所有指纹位均会被生成，因此指纹生成流程通常无需进行缺失值填充。