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PrevICM User's Guide
6.30 Multi Parameter Optimization

Multi Parameter Optimzation (MPO) is a method that can be used to derive a score for the relative importance of a number of different chemical properties. For example Lipinski Rules (LopP, MW, Nof(HBD) , Nof(HBA) and CNS (LogP, PSA, MW, pKa, MW, Nof(HBD).

To run MPO:

  • Read in a Chemical table.
  • Chemistry/MPO/Create New MPO Score
  • Select the inbuilt Lipinski or CNS parameters or make your own by choosing Empty.
  • Choose whether you want to assign property colors and click OK.
  • You will then see a panel on the right hand side of the spreadsheet under the table Tools tab.
  • If you chose "Empty" you will need to add parameters either from MolSoft's inbuilt functions or from an existing column.
  • If needed Adjust the High, Low, Slope, Value and Weight columns by clicking in the cell and editing.

  • Click on Calculate MPO Score and a results table will be displayed containing a Score and the parameter bars.
  • Sort the Score column (myMPO).

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Combinatorial Chemistry

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