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9.7 Predict Metabolic Oxidation

To predict metabolic oxidation:

  • Read in a chemical or chemical spreadsheet.
  • Chemistry/MolScreen/Predict Metabolic Oxidation and select the table name.
  • A results table as shown below will be displayed. Each atom is labeled by the predicted metabolic oxidation. The higher the number the more likely it is to be oxidized based on the model described below. The column MolMetOx is the atom by atom prediction.

About the Method

Metabolic oxidation data from various sources was analyzed to determine possible positions where oxidation can occur. The ECFP fingerprints for every atom in the training set were then calculuated. The frequencies of oxidation or non-oxidation for each atom based on calculated fingerprints was then calcuclated. We then trained a random forest regression model to predict the ratio of / ( + ) for every atom. The higher the number the more samples of oxidation over all samples at that position were found.

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