Published February 18, 2014
| Version v1
Dataset
Open
Drug-unique scaffolds
Creators
- 1. 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.
Description
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.
Files
Files
(34.8 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:f5183ba647d8a092b73d4462d6095399
|
34.8 kB | Download |
Additional details
Related works
- Is supplement to
- 10.1016/j.ejmech.2014.02.040 (DOI)