PowerPoint Slideshow about 'QSAR Application Toolbox: Third Step - Data Gap Filling (Read-Across by Molecular Similarity)' - sherlock_clovis
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Allow the user to group chemicals into chemical categories according to different measures of “similarity” so that within a category data gaps can be filled.
For example, starting from a target chemical for which a specific DNA binding mechanism is identified, analogues can be found which can bind by the same mechanism and for which experimental results are available.
Details about the specific assays, in this case the different strains of Salmonella typhimurium can be observed at the bottom of the screen by placing the cursor on the text fragment of the test you want more information about (see next slide).
The resulting plot is experimental results of all analogues (Y axis) according to a descriptor (X axis) with the default descriptor of log Kow.
Note the dots along the bottom of the previous screen. The RED dot represents the target chemical, while the PURPLE dots the experimental results available for the analogues, which are used for the read-across; the BLUE dots represent the experimental results available for the analogues but not used for read-across.