Drug-Unique Scaffolds: 221 Approved Drug Structures Not Found in Bioactive Compounds

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

Use Cases

• Identify novel chemical scaffolds for drug design based on the unique scaffold list.
• Cross-reference approved drugs with their structural scaffolds using the provided DrugBank IDs and names.
• Analyze chemical structure patterns using the canonical SMILES representations of scaffolds and drugs.

Strengths

• Contains 221 distinct drug-unique scaffolds, providing a specific set for analysis.
• Links each scaffold to approved drugs with DrugBank IDs and names, enabling direct verification.
• Includes canonical SMILES representations for both scaffolds and drugs, providing machine-readable chemical structures.

Limitations

• Row count and file size are unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

University of Bonn

Collection Method

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Time Range

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Freshness

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Geography

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