|
|
Path:DMax Chemistry Assistant™ specific features > Apply reports |
|
See Apply reports for general information.To apply the reports generated in this session to other molecule collections:
For each of the imported molecules, a row of target values (e.g., LogMutagenicity and LogP) is predicted using the selected report (e.g., LogMuta+_report): e.g., imported example "cerep30" is predicted by the indications in "LogMuta+_report" to have LogMutagenicity=-1.98 and LogP=2.36. The indications from "LogMuta+_report" that apply to "cerep30" are shown in the bottom panel: 2 (resp. 3) indication for high (resp. low) LogMutagenicity, and 2 (resp. 6) indications for high (resp. low) LogP. For each of those indications, you can drill down to the examples from "muta" that support the indication, by clicking the Show evidence button in the top right corner.
- create a session from the SDfile with the other molecules (e.g., here "cerep");
- select that session from the Import data from session drop down box (e.g., here "cerep");
- select the report you want to apply from the Select report drop down box (e.g., here "LogMuta+_report")
The colors in the above panel now link the text of the indication (bottom) to the drawing of new molecule "cerep30", to example "d175" from the "muta" data set.
To summarize the shown information:
Below is second example, showing the first of 6 indications for low LogP for "cerep30".
- example "cerep30" is predicted to have LogMutagenicity=-1.98 and LogP=2.35;
- there are no indications for low LogMutagenicity for "cerep30", and some indications for high LogMutagenicity and low/high LogP;
- the evidence supporting the single applicable high LogP indication consists of 110 examples from the "muta" set;
- structural correspondence between "cerep30" and these 110 examples is visualized (via the colors) and explicitly stated in the text of the indication
- additional information on high LogP indication can be viewed by selecting the Statistics tab
|
© 2002-2007 PharmaDM, NV. All rights reserved.
