MED-Ligand

A new high speed and accurate approach of structure based drug design is offered to molecular modelers and medicinal chemists

Design and optimise lead compounds

MEDIT's innovative computational fragment-based drug design protocol generates chemical compounds by exploiting the Protein Data Bank (PBD) and the chemical supplier fragment databases. Annotated fragments of PDB ligands (MED-Portions) are positioned with MED-SuMo in 3D in a binding site and hybridised with MED-Ligand. Leads are discovered and optimised by hybridisation of MED-Portion chemical moities. Binding sites are populated with molecules through this de novo design protocol.

Working with MED-Ligand is simple

See how the Graphical User Interface looks and feels. Visit the screenshot gallery >>

Interested in MED-Ligand integration in your current solution? Visit the integration page Pipeline Pilot component

MED-Ligand brochure

MED-Hybridise applications

Apply it to any 3D structure: GPCR, protein kinases, phosphatase, protein-protein interactions >>

Design and optimize lead >>

Find purchaseable molecules from suppliers >>

Scaffold hopping

MED-Hybridise brochure

 

 

 

 

 

 


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