Drug scaffolds and their structural relationships

2015-02-09T00:00:00Z (GMT) by Hu, Ye Bajorath, Jürgen

A list of 779 scaffolds extracted from approved drugs is provided. For each scaffold, the number of approved drugs it represented, the number and the list of targets it was annotated with and the SMILES representation is given. In addition, pairs of drug scaffolds that formed substructure, CSK equivalence, MMP and RECAP-MMP relationships are provided in separate files. Furthermore, drug scaffold pairs that displayed distinct activity profiles and formed one or more types of structural relationships are given.