Q: How can I perform Free Wilson Regression Analysis in MolSoft's ICM-Pro?

[Andrew Orry]

Q: How can I perform Free Wilson Regression Analysis in MolSoft's ICM-Pro?

A: To perform Free Wilson Regression Analysis in MolSoft's ICM-Pro, follow these steps:

The full documentation for Free Wilson analysis is here.

1. Prepare Your Data:

   • Import your chemical dataset into ICM-Pro.

   • Ensure that each molecule is decomposed into R-groups based on a common Markush structure.

   • Include an activity column with experimental or predicted values.

2. Access the Free Wilson Regression Tool:

   • Navigate to the menu: Chemistry > SAR Analysis > Free Wilson Regression Analysis.

3. Configure the Analysis:

   • Select the table containing your R-group data.

   • Choose the appropriate activity column for analysis.

   • Optionally, enable the enumeration of the full library to identify promising combinations of substituents.

4. Run the Analysis:

   • Execute the regression analysis to build a linear model that relates R-group presence to activity.

5. Interpret the Results:

   • The tool will generate weights for each R-group, indicating their contribution to the predicted activity:

     • Positive weights (colored blue) suggest a favorable impact on activity.

     • Negative weights (colored red) suggest an unfavorable impact.

   • Review the output tables to identify the most influential R-groups and their combinations.

This method assists in uncovering significant substituent combinations that might be overlooked by other Structure-Activity Relationship (SAR) analysis techniques.