MMP-Cliffs, SAR Transfer Series, and RECAP-MMPs: Compound Activity Data from ChEMBL

An up-to-date version of three MMP-based data sets derived from compounds in the latest release of ChEMBL includes activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based on retrosynthetic rules. The data is provided in eight different files, with compound activities incorporated in RECAP-MMPs files and substituted fragments provided for transfer series. All data is provided in canonical SMILES representation on a per-target basis separately for Ki and IC50 subsets.

Use Cases

• Identify molecular activity cliffs based on MMP-derived structural pairs.
• Analyze structure-activity relationship (SAR) transfer series with potency progression.
• Train models for molecular property prediction using RECAP-MMPs with incorporated compound activities.
• Study fragment substitution patterns in SAR transfer series.

Strengths

• Data is derived from the latest release of the ChEMBL database, suggesting current chemical and biological annotations.
• The dataset includes three distinct, related data types (MMP-cliffs, SAR transfer series, RECAP-MMPs) in one collection.
• Structural data is provided in canonical SMILES representation, a standard format for cheminformatics.

Limitations

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

Provenance

Source

ChEMBL database, compiled by Ye Hu at the University of Bonn.

Collection Method

Derived from compounds included in ChEMBL, using MMP (Matched Molecular Pair) analysis and retrosynthetic rules.