ADMET Predictor® User Manual
ADMET Predictor® User Manual
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4.2.7. Aggregation Function

4.2.7. Aggregation Function

All columns displaying numeric data require an aggregation function or simply aggregation, examples of which include average, minimum and maximum. Each aggregation, as the name implies, is used to aggregate the set of values representing multiple class members into a single value representing the entire class. You can change the aggregation of a particular column by right clicking on its header and selecting the Set Function option from the ensuing context menu. To change the aggregation function for all numeric columns at once, use the CLASSES >> Change Column Functions menu option. A list of available aggregation functions is provided below.

  • Average. Abbreviated Avg.

  • Minimum. Abbreviated Min.

  • Maximum. Abbreviated Max.

  • Median. Abbreviated Mdn.

  • Standard Deviation. Abbreviated StdDev.

  • Range. Abbreviated Rng.

  • Sum.

  • Number With Value. Abbreviated NVal. This is equal to the number of molecules having a value for the particular attribute, which is equal to the number of molecules in the class minus the number having a missing value for the attribute. Missing values never occur for fixed attributes such as molecular weight, but can occur for attributes imported into the application by the user.

  • Percent With Value. Abbreviated %Val. This is equal to the percentage of molecules having a value for a particular attribute. See the definition for the similar NVal function above.

  • Number With Non-Zero Value. Abbreviated N!=0. This is equal to the number of molecules having a non-zero value for the particular attribute. This is useful, for example, when the activity data is binary and the user wishes to display the number of active molecules in each class. Note that missing values do not count as non-zero values.

  • Percent With Non-Zero Value. Abbreviated %!=0. This is equal to the percentage of molecules having a non-zero value for a particular attribute. See the definition for the similar N!=0 function above.

  • Number Out Of Scope. Abbreviated OOS(\<attr_name>). This is equal to the number of out-of-scope predictions for the particular attribute. This option should only be used for ADMET properties or user models.

  • Representative. Abbreviated Repr. This indicates that the displayed value will correspond to the single molecule displayed in the Representative Structure column.