SynSPROUT is ideal for those who look to generate synthetically accessible ligands by de novo design
Uses a library of readily available starting materials (monomers) for initial docking and structure generation.
What’s in the box?
- Based on SPROUT Classic
- Aimed to generate synthetically accessible ligands by de novo design
- Generates structures from fragments by joining them via chemical reactions defined in a synthetic knowledge base
- Allows you to customize your own synthetic knowledge base
- Enables you to create your own fragment library
- Provides tools to
- Select the chemical reactions (e.g. Suzuki reaction, Witting reaction, Amide Formation, etc.) applied during the structure generation process
- select the fragments from which the structures are built
SynSPROUT in action
In this example, SynSPROUT is used to create a more efficient ligand for the cavity of 20α-Hydroxysteroid Dehydrogenase than the currently bound Progesterone. This is achieved by using recognised drug fragments and viable synthetic pathways. Due to the available fragments, it is unlikely that the synthetic ligand will resemble the steroid. The starting point for this synthesis is the protein combined with the steroid, as well as NADP and β-Mercaptoethanol (PDB code for the protein complex is 1MRQ).
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