SynSPROUT

OVERVIEW

The aim of the SynSPROUT project is to generate synthetically accessible ligands by de novo design. This is achieved by applying synthetic constraints during the structure generation process.

FUNCTIONS

  • Generation of skeletons from fragments by using joins which correspond exactly to chemical reactions defined in user-defined knowledge base
  • Uses a library of readily available starting materials (monomer library) for initial docking and structure generation

PROCESS DIAGRAM