- Category: Blog
- Published on Thursday, 12 May 2011 01:17
- Written by Pantelis Sopasakis
- Hits: 1572
This is an example of what 4 services - residing in four different places on earth - can do; and it is about the cross-validation of QSAR models on opentox.ntua.gr using data from apps.ideaconsult.net, running on toxcreate2.in-silico.ch and with the access rights orchestrated by the SSO server at opensso.in-silico.ch (over SSL).
An overview of the topology of the WS interconnection is presented in the following figure while at the same time explains the steps involved in a test-set based validation (where the test set occurs from splitting an initial dataset). [Click on the picture to see it in large size]
Analogously the following figure illustrates how a cross validation procedure is carried out (click on the figure to see it magnified):
Although it doesn't really matter, it's interesting to see how servers of the OpenTox project are distributed around the earth (The original map was downloaded from http://mapsof.net/europe/static-maps/jpg/world-europe-political-map )...
The results returned by the cross-validation routine can be found online at http://toxcreate2.in-silico.ch/validation/report/crossvalidation/13 and were obtained using the algorithm http://opentox.ntua.gr:8080/algorithm/mlr and the dataset http://apps.ideaconsult.net:8080/ambit2/dataset/R545. A graphical illustration of the results, that is the plot of the predicted versus the actual value at each "fold" of the cross-validation procedure is also produced by the validation web service:
The results are also presented per compound...
Test-set validations can also be performed. In the following figure we can see the plot of actual versus predicted values of caco2 endpoint (index of gastrointestinal permeability) as generated by the model http://opentox.ntua.gr:8080/model/6f0fd8e3-95eb-4d34-9f2c-2521ef6798dd :
Another test-set validation is available online at http://toxcreate2.in-silico.ch/validation/report/validation/12.