Title: Drug-unique scaffolds

Type Dataset Hu, Ye, Bajorath, Jürgen (2014): Drug-unique scaffolds. Zenodo. Dataset. https://zenodo.org/record/8358

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

Links

• Item record in Zenodo
• Digital object URL

Summary

A list of 221 drug-unique scaffolds that represented approved drugs but were not detected in currently available bioactive compounds is provided. For each scaffold, the corresponding approved drug(s) are listed with their IDs in DrugBank and names. The structures of scaffolds and drugs are provided in canonical SMILES representation.

More information

• DOI: 10.5281/zenodo.8358

Dates

• Publication date: 2014
• Issued: February 18, 2014

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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