Pharma RQSAR - Atomic Contributions Dialog Box

Examine contributions from each atom to the predicted property.

Using the Pharma RQSAR - Atomic Contributions Dialog Box

You can use this dialog box to examine the contributions from each atom to the predicted property. Pausing the pointer over the atom shows its contribution. The observed and predicted properties are listed at the top. The color coding indicates the size (intensity) and sign (red or blue) of the contribution.

Pharma RQSAR - Atomic Contributions Dialog Box Features

• Structure text box and buttons
• Min and Max buttons and color patches
• Color scale slider and boxes
• Limit button
• Predicted and Observed text boxes
• Display area
• Save Image button

Structure text box and buttons

Choose the structure to display in the display area. You can edit the text box to display a particular structure number, or use the arrow buttons to step through the structures.

Min and Max buttons and color patches

Select the colors used for negative (Min) and positive (Max) values of the contributions. These buttons open a standard color chooser, in which you can choose a color.

Color scale slider and boxes

Change the cutoffs for maximum color saturation of the negative and positive contributions to the property. Values below (for negative) or above (for positive) these cutoffs are represented with the maximum color saturation. Note that the maximum saturation is not 100%, but a smaller value. The maximum and minimum values of the cutoffs can be set in the Color Scale Limits dialog box, which you open by clicking Limits.

Limit button

Set the limits for the color scales. Opens the Color Scale Limits dialog box, in which you can set the lower limit and the upper limit of the color scale independently, and reset the limits to the defaults (click Default).

Predicted and Observed text boxes

These text boxes show the observed and predicted property value for the structure.

Display area

The 2D structure of the molecule is displayed in this area. Each atom is colored according to its contribution to the property. Pausing the pointer over an atom displays the pharmacophore type and the contribution to the property due to that atom.

Save Image button

Save an image of the structure to a file, in PNG, JPEG, or TIFF format. Opens a file selector, in which you can choose the file type (and thus the image type), and name the file.

• Additional Resources