Data sets for compound promiscuity analysis and predictions

Deposited are three data sets containing compounds with multi- or single-target activity, which were assembled from the PubChem BioAssay database for promiscuity predictions [1]. The design and composition of these data sets are described in the original publication [1] and a forthcoming data note detailing the deposition. A brief summary of the data structure is provided in the readme.txt file accompanying the data sets.

本次提交共包含三套数据集，均收录了具备多靶点或单靶点活性的化合物，所有数据均从PubChem生物测定数据库（PubChem BioAssay）中整合而来，用于靶标混杂性预测研究[1]。本数据集的设计思路与构成细节已在原始文献[1]以及一篇详述本次数据提交事宜的待发表数据说明中予以说明。数据集附带的readme.txt文件中提供了数据结构的简要概述。