Dataset Open Access

Drug-unique scaffolds

Hu, Ye; Bajorath, Jürgen

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.

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List_Of_221_Drug_Unique_Scaffolds.dat
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