Collection of Analog Series-Based Scaffolds from PDP and ChEMBL

23,791 unique Analog Series-Based (ASB) scaffolds generated from compounds in the Probes and Drugs Portal (PDP) and ChEMBL version 23. The collection was reported by Dilyana Dimova of the University of Bonn. Each scaffold is provided in canonical SMILES representation, includes its database origin, and reports the number of analogs it represents.

Use Cases

• Ranking scaffolds by analog frequency based on the reported #analogs column.
• Identifying scaffolds shared between databases using the combined 'X|Y' analog count format.
• Linking scaffolds to biological targets via UniProt identifiers provided for ChEMBL entries.
• Comparing compound annotations for scaffolds originating from the Probes and Drugs Portal (PDP).

Strengths

• Contains 23,791 unique chemical scaffolds.
• Integrates data from two major sources: Probes and Drugs Portal (PDP) and ChEMBL version 23.
• Provides target annotations for ChEMBL-derived scaffolds using UniProt identifiers.

Limitations

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

Provenance

Source

Probes and Drugs Portal (PDP) and ChEMBL (version 23).

Collection Method

Scaffolds were generated from compounds and rank-ordered by analog count.