Structure Enumeration and Selection

• Structure enumeration, profiling and unique ID assignment

  • Product-Based
    • 35,000 in 20 minutes
  • Reaction-Based
    • 25,000 in 14 minutes
  • - The enumerators themselves are very fast
  • - Much of the time is spent during property calculation, ID generation (Oracle) and writing the results to disk

• Future Enhancements

  • Additional methods for compound selection
    • Target-biased selection
  • Docking
  • Virtual libraries database
  • Server enhancements
    • Job Distribution and Load Balancing
    • Job Control
    • Error Handling and Cleanup

Notes: