Structure Profiler

• Performance (PIII 650, single CPU)

  • 100 structures in 7 seconds, 990 in 2 minutes or 6 minutes (including HTML Grid selector)
    • Performance is not linear due to file creation on the Pipeline Pilot Server (SD file, Spotfire Visualization and HTML Grid)
  • MW, HBD, HBA, ALogP, cLogP, Lipinski Score, tPSA, rotatable bond count, and an internal scoring method
    • CLogP and tPSA run on single CPU SGI through a SOAP call.

• Additional Services and Methods

  • ACD Labs LogD, pKa, and Solubility
  • Other internal methods and computational models

Notes: