MolMeDB

MolMeDB catalogs interactions between small molecules and biological membranes to support comparative analysis of partitioning, penetration, and positioning relevant to pharmacokinetics and drug design.

Key Features:

• Dataset scope: Contains data for over 3600 distinct compound–membrane interactions.
• Interaction types: Records partitioning, penetration, and positioning of molecules in membranes.
• Data sources: Aggregates experimental and theoretical data extracted from peer-reviewed scientific literature.
• Computational methods: Incorporates in-house high-throughput COSMOmic calculations.
• Chemical identifiers: Includes compound representations such as SMILES notation.
• Membrane coverage: Encompasses multiple membrane compositions and compound physicochemical variability.
• Method comparison: Enables critical comparison of different methodologies, including octanol–water partitioning benchmarks.

Scientific Applications:

• Pharmacokinetics and pharmacodynamics: Supports analysis of membrane effects on drug absorption, distribution, and action.
• Drug design and ADME studies: Informs assessment of membrane permeation and partitioning for lead optimization.
• Method benchmarking and validation: Provides reference data for validating and comparing experimental and computational approaches, including COSMOmic-based predictions.

Methodology:

Aggregates experimental and theoretical data from peer-reviewed literature and performs in-house high-throughput COSMOmic calculations.