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Medstere benefits
- Intelligent: Generates highly innovative ideas for lead molecules in new areas of chemical space, overcoming the 'chemotype trap'.
- Extremely accurate: Identifies structurally diverse bioisosteres with or without knowledge of the target protein's structure.
- Easy to use: Interface quickly creates a range of potential lead molecules from initial 2D or 3D lead structure and scores them.
- Innovative: Medstere ensures that suggested molecules are synthesizable by using fragments from databases of hundreds of thousands of commercially available compounds.
- Easy analysis: Visualize results in detail side-by-side, or using powerful new tools to cluster similar chemotypes.
- Comprehensive: Medstere comes with a large database of fragments generated from commercially available compounds.
- Real time filtering: Invaluable results filtering according to logP, TPSA, Rule of Five, etc. enables rapid selection of new compounds.
- Efficient: Helps to ensure that your leads are free from known IP, ADME or toxicity issues.
Medstere features
Medstere utilises field and “field point” technology. Fields provide unique insights into the biological properties of a molecule, as the they represent how molecules interact with proteins.
Fields points represent the surface and electrostatic properties: positive and negative electrostatic fields, van der Waals interactions and hydrophobic effects on and near the surface of a molecule. Using this innovative technology, Medstere generates non-obvious alternatives to known molecules.
CLICK HERE to register for free software demonstration |
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Step 1
 The user inputs a known molecule, e.g. Rofecoxib
and then uses the simple drag mechanism to draw around the area or section of the molecule to be changed (inset).
Step 2
Medstere Software takes the molecule and converts it into field points.
Step 3
Medstere then replaces the section of the molecule to be changed, with thousands of alternative fragments from a database and creates field points for all of these new molecules.
Step 4
Medstere compares the input molecule with all of the alternatives (based on similarity of location and size of field points) and scores each one.
Medstere scores its results as whole molecules, increasing the diversity of its hits and making it more likely to avoid existing IP. This overcomes an intrinsic pitfall of fragment vs. fragment scoring methods, which generate lots of very similar, chemically obvious bioisosteres.
As well as our hugely diverse fragment libraries, you can add your corporate compounds into Medstere using the Database Generator tool. |
