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Index
PrevICM User's Guide
10.23 Prodrug
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To generate a drug from a prodrug:

  • Read in a chemical table (sdf file) into ICM.
  • Choose the menu Chemistry/Generate Drug from Prodrug and a dialog box will be displayed.
  • Enter the name of the Chemical Table.
  • Select the reactions you wish to use to generate the drug. You can choose "Prodrug", "All", "Hydrolysis" "Reduction". You can choose the option "all" to use all the available reactions. You can see the reactions in each subset by clicking on the tab labeled "Load Reaction Panel". A chemical table containing the reactions will be displayed and the reaction is lebeled in a column called "subset".
  • You can choose to output the results in the "in-addition" mode where the converted drug will be in the row below the prodrug or "replace original" whereby the prodrug will be replaced with the converted drug.

To generate a prodrug from a drug:

  • Read in a chemical table (sdf file) into ICM.
  • Choose the menu Chemistry/Generate Prodrug from drug and a dialog box will be displayed.
  • Enter the name of the Chemical Table.
  • Select the reactions you wish to use to generate the prodrug. You can choose "carboxylate", "hydroxyl", "amino", "diol" , "sulfide". You can choose the option "all" to use all the available reactions. You can see the reactions in each subset by clicking on the tab labeled "Load Prodrug Panel". A chemical table containing the reactions will be displayed and the reaction is lebeled in a column called "subset".
  • You can choose to output the results in the "in-addition" mode where the converted prodrug will be in the row below the drug or "replace original" whereby the drug will be replaced with the converted prodrug.


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