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9.6 Make APF Docking SAR Model

This option allows you to make your own dfa model either on your own data (local table) or from ChEMBL. If the chemicals are not superimposed then this option will automatically superimpose them. If you want to superimpose yourself before running then the chemical superposition options are described here.

From your own data:

  • Read in a chemical spreadsheet containing your chemical 2D structure (mol column) and an activity column containing data such as pKd, mM, uM or nM.
  • Select Chemistry/MolScreen/ Make Chemical Classification Model
  • Select the Local Table tab.
  • Give your model a unique name.
  • Find your chemical table from the drop down list.
  • Find the column name containing activity data from the drop down list.
  • Select the activity unit pKd, mM, uM or nM.
  • Select whether you would want pKa charge prediction.
  • Click OK.

From ChEMBL data:

  • Give your model a unique name.
  • Enter a Uniprot ID (e.g. 5ht1f)
  • Select whether or not you want to include all mammalian data or just human.
  • Check makemodel to make the model immeditately.

Make Classification Model
Predict Metabolic Oxidation

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