Applications
A new high speed and accurate approach of structure based drug design is offered to molecular modelers, crystallographers and medicinal chemists
MED-SuMo
Macromolecules surface similarity detection with MED-SuMo at PDB scale is a technology breakthrough to discover a wealth of drug design data. MED-SuMo is a state of the art technology to search into 3D databases, find similar binding surfaces and generate 3D superpositions based on common surface chemical features and similar shape.
Superposing macromolecules is a basic and powerfull tool for new drug design applications and for improving standard techniques:
Site mining - Binding-site-characterization
Drug repurposing via target hopping
Site-classification at PDB-scale
Functionnal-annotation - Site detection
Collect bioisosteric data from the PDB
MED-Ligand and MED-SuMo: computational fragment based drug design applications
Local similarities between binding sites are more likely to occur than a whole binding site similarity. To respect this drug design characteristic, at MEDIT, we implemented a computational fragment-based drug design strategy based on MED-SuMo heuristic. MED-SuMo enables populating binding sites with rationally posed fragments. Leads are discovered and optimised by hybridisation of 3D fragments populating a binding site into molecules with a de novo like protocol.
Populate your binding site with rationally posed fragments
Lead Discovery
Lead Hopping
Focused library design
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