👑 Synthetically Directed Elaborations
Syndirella is a tool for generating and scoring synthetically practical elaborations of molecules designed from fragment screens. Starting from the retrosynthetic analysis of fragment merged molecules, superstructures of the original reactants are found by catalog search and filtered by selectivity issues. The elaborated final products are defined by reaction SMIRKS patterns and energy minimized in the protein with restraints to experimental data. Syndirella also suggests synthetic routes that are cost-efficient and could range from single to multiple steps, tailored to the user's needs.
https://syndirella.readthedocs.io/
