Fig. 2
From: Probing the chemical–biological relationship space with the Drug Target Explorer
Process for developing the Drug–Target Explorer. Molecule–target and chemical structure data were collected from public sources. In the case of DGIdb, chemical structures were assigned using the PubChem Chemical Identifier Exchange, manually assigned using ChemSpider and PubChem, or mapped to ChEMBL structures by ChEMBL ID. Chemical structures from all source databases were standardized, aggregated, and assigned internal Drug–Target Explorer identifiers. Qualitative and quantitative data were summarized by calculating several summary statistics, and these data were stored together with the internal identifiers to form the Drug–Target Explorer database