Figure 7 A structure-activity report. Here we see a report created in DIVA, a popular analysis and reporting tool from Oxford Molecular Ltd. Each row contains information regarding one compound, along with the structure, and a number of physicochemical properties.

doi:10.1201/9780203910696-101

Chapter

Figure 7 A structure-activity report. Here we see a report created in DIVA, a popular analysis and reporting tool from Oxford Molecular Ltd. Each row contains information regarding one compound, along with the structure, and a number of physicochemical properties.

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ABSTRACT

When working with large volumes of data, humans tend to respond to visual cues much more rapidly than textual displays of the data. Several data visualization tools in use today allow users to simultaneously view multiple attributes. It has been established that by using a combination of size, shape, color, position, and texture, it is possible to perceive up to eight dimensions simultaneously. We show an example of a popular data mining tool, Spotfire Pro from Spotfire Inc., in Figure 8. In this example, the results of multiple tests are displayed as dimensions, and physicochemical properties of the samples are displayed as colors, shapes and sizes. Spotfire allows the user to graphically reduce the dataset to the results of interest.