Product-Based Enumeration

• A Core + RGroups method which can accommodate 1–4 points of variation

  • Could handle more RGroups if desired
  • Works for almost all libraries
  • Users find it easy to understand and use

• Requires

  • Scaffold structure (MOL file or drawn in MDL ISIS/Draw)
  • For each RGroup
    • SD File containing the reagents (clipped or unclipped)
    • Reagent core (MOL file or drawn in MDL ISIS/Draw)
    • RXN file containing the transformation that will clip the reagent

Notes: