pepMMsMIMIC

pepMMsMIMIC identifies small-molecule peptidomimetics that mimic peptide–protein interactions by performing 3D pharmacophore and shape similarity searches against a large conformer library.

Key Features:

• Multi-Conformer Library: Contains 17 million conformers derived from 3.9 million commercially available chemicals in the MMsINC® database.
• 3D Similarity Search Strategy: Performs pharmacophore- and shape-based similarity searches to identify chemical structures that mimic the protein–protein recognition properties of natural peptides.

Scientific Applications:

• Peptidomimetic Discovery: Identifies small molecules that replicate the biological activity of peptides by mimicking peptide–protein recognition features to support de-peptidization of protein–protein interactions.
• Drug Development: Enables screening of commercially available small molecules for potential therapeutic agents targeting specific protein–protein interactions.

Methodology:

Input the 3D structure of a peptide bound to its target protein and perform a similarity search across the conformer library using pharmacophore and shape-based criteria to suggest chemical structures that mimic the peptide's interaction.