QSAR-TID-12886

**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: 12886, and it has 81 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**：Ivan Olier博士、Jeremy Besnard博士、Noureddin Sadawi博士、Larisa Soldatova博士、Crina Grosan博士、Ross King教授、Richard Bickerton博士、Andrew Hopkins教授及Willem van Hoorn博士
**数据来源**：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，记录了多个化合物针对药物靶点TID（Target ID）12886的活性数值，单位为伪pCI50；数据集共包含81条样本与1026个特征，其中包括标识类特征MOLECULE_CHEMBL_ID与MEDIAN_PXC50。

该数据集的特征为基于SMILES字符串生成的FCFP 1024位分子指纹（FCFP 1024-bit Molecular Fingerprints），此类指纹通过达索系统BIOVIA的Pipeline Pilot程序生成。由于所有指纹位均为直接生成，因此生成该类分子指纹通常无需进行缺失值填充。