QSAR软件介绍3.pptVIP

Data Tree Recap You have now read in the available experimental results on skin sensitisation for six chemicals with the same mechanism of protein binding as the target compound, which were found in the “Oasis Skin Sensitization” database. You are ready to fill the data gap. Click on “Next” to access the module filling data gaps. Filling Data Gaps This step in the work flow provides the user with three options for making an endpoint-specific prediction for the target molecule. As noted earlier, these options, in increasing order of complexity, are by read-across, by trend analysis, and through the use of QSAR models. In this example we only use read-across. The Filling Data Gap Window Take a moment to examine the filling data matrix on the next slide. Note it contains information on the chemicals, which form the category, the 3 options for data filling, and a means of selecting data points used to fill the data gap (see next slide). Selecting the Data Point Before applying read-across, the Toolbox allows the user to decide which type of results should be used in case more than one result is available for any analogue, (i.e., all values, average values, minimum or maximum results) (see next slide). It should be noted that averaging results is only useful for quantitative endpoints. Click “ All values”. Data Point Selection Applying Read-across Highlight the data endpoint box (Toxicological Information_Sensitisation_skin) under the target chemical. It will be empty as it is the data gap. Next with the “read-across” box highlighted, click “Apply” (see next slide). Apply Read-across Results of Read-across Interpreting the Read-across Figure The resulting plot is experimental results of all analogues (Y axis) according to a descriptor (X axis) with the default descriptor of log Kow (see next slide). The RED dot represent s the target chemical, while the PURPLE dots the experimental results available for the analogues that are used for the read-across; the BLU