SuperMimic--fitting peptide mimetics into protein structures.
BACKGROUND
Various experimental techniques yield peptides that are biologically active but have unfavourable pharmacological properties. The design of structurally similar organic compounds, i.e. peptide mimetics, is a challenging field in medicinal chemistry.


RESULTS
SuperMimic identifies compounds that mimic parts of a protein, or positions in proteins that are suitable for inserting mimetics. The application provides libraries that contain peptidomimetic building blocks on the one hand and protein structures on the other. The search for promising peptidomimetic linkers for a given peptide is based on the superposition of the peptide with several conformers of the mimetic. New synthetic elements or proteins can be imported and used for searching.


CONCLUSIONS
We present a graphical user interface for finding peptide mimetics that can be inserted into a protein or for fitting small molecules into a protein. Using SuperMimic, promising locations in proteins for the insertion of mimetics can be found quickly and conveniently.
Goede
Andrean
A
Berlin Center for Genome Based Bioinformatics, 3D Data Mining Group, Institute of Biochemistry, Charité, Monbijoustr.2, 10117 Berlin, Germany. andrean.goede@charite.de
Michalsky
Elke
E
Schmidt
Ulrike
U
Preissner
Robert
R
D000465:Algorithms; D032701:Biomimetics; D020650:Combinatorial Chemistry Techniques; D019295:Computational Biology / Q000379:methods*; D015195:Drug Design; D020407:Internet; D008958:Models, Molecular; D018716:Molecular Mimicry; D015394:Molecular Structure; D019151:Peptide Library; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry; D012984:Software
D019151:Peptide Library; D010455:Peptides; D011506:Proteins