Title: Drug scaffolds and their structural relationships

Type Dataset Hu, Ye, Bajorath, Jürgen (2015): Drug scaffolds and their structural relationships. Zenodo. Dataset. https://zenodo.org/record/14947

Authors: Hu, Ye (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany.) ; Bajorath, Jürgen (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany.) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

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.

More information

• DOI: 10.5281/zenodo.14947

Dates

• Publication date: 2015
• Issued: February 09, 2015

Rights

• https://creativecommons.org/publicdomain/zero/1.0/legalcode Creative Commons Zero v1.0 Universal
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

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