Design synthetically accessible ligands

SynSPROUT is ideal for those who look to generate synthetically accessible ligands by de novo design

Key features

Specifically designed to build easily synthesizable ligands. Generates skeletons from fragments by using joins which correspond exactly to chemical reactions specified in a user-defined knowledge base.

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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You need a high-performing, reliable and easy-to-use software solution to speed up your next big scientific breakthrough. Getting the right solution is integral to advance your research and workflow.