ChEMBL20 data sets for multi-property landscape analysis

Six data sets from ChEMBL (version 20) are provided with their ChEMBLID, SMILES (in SMILES.zip) and descriptor values (Properties.zip). Additionally, the coordinates of compounds and property axes displayed in the linked article are given (Coordinates.zip).本数据集包含6个源自ChEMBL（版本20）的数据集，各数据集附带其ChEMBL编号、简化分子线性输入规范（SMILES）与描述符数值，相关数据分别打包存储于SMILES.zip与Properties.zip压缩包内。此外，本数据集还提供了关联文章中展示的化合物坐标与属性轴坐标，相关文件存储于Coordinates.zip压缩包中。