From c82b67c27cf701192f0be0cb83df830e4cf342a2 Mon Sep 17 00:00:00 2001 From: rautenberg Date: Wed, 14 Sep 2016 17:08:23 +0200 Subject: refine HTML for validation details --- lib/report.rb | 39 ++++++++++++++------------------------- 1 file changed, 14 insertions(+), 25 deletions(-) diff --git a/lib/report.rb b/lib/report.rb index 03cb773..dc62f9a 100644 --- a/lib/report.rb +++ b/lib/report.rb @@ -98,12 +98,8 @@ get "/report/:id/?" do report.value "descriptors_chemicals_ratio", "not applicable (classification based on activities of neighbors, descriptors are used for similarity calculation)" # Description of the applicability domain of the model 5.1 - report.value "app_domain_description", "<html> - <head> - - </head> - <body> - <p> + report.value "app_domain_description", " +

The applicability domain (AD) of the training set is characterized by the confidence index of a prediction (high confidence index: close to the applicability domain of the training set/reliable prediction, low @@ -111,13 +107,13 @@ get "/report/:id/?" do trainingset/unreliable prediction). The confidence index considers (i) the similarity and number of neighbors and (ii) contradictory examples within the neighbors. A formal definition can be found in Helma 2006. - </p> - <p> +

The reliability of predictions decreases gradually with increasing distance from the applicability domain (i.e. decreasing confidence index) - </p> - </body> - </html>" +

+ + " # Method used to assess the applicability domain 5.2 report.value "app_domain_method", "see Helma 2006 and Maunz 2008" @@ -155,10 +151,7 @@ get "/report/:id/?" do end # Mechanistic basis of the model 8.1 - report.value "mechanistic_basis"," - - - + report.value "mechanistic_basis","

Compounds with similar structures (neighbors) are assumed to have similar activities as the query compound. For the determination of @@ -173,24 +166,20 @@ get "/report/:id/?" do report.value "mechanistic_basis_comments","a posteriori for individual predictions" # Other information about the mechanistic interpretation 8.3 - report.value "mechanistic_basis_info","Hypothesis about biochemical mechanisms can be derived from individual - predictions by inspecting neighbors and relevant fragments. - - - Neighbors are compounds that are similar in respect to a certain + report.value "mechanistic_basis_info","

Hypothesis about biochemical mechanisms can be derived from individual + predictions by inspecting neighbors and relevant fragments.

Neighbors are compounds that are similar in respect to a certain endpoint and it is likely that compounds with high similarity act by similar mechanisms as the query compound. Links at the webinterface prove an easy access to additional experimental data and literature - citations for the neighbors and the query structure. - - - Activating and deactivating parts of the query compound are highlighted + citations for the neighbors and the query structure.

Activating and deactivating parts of the query compound are highlighted in red and green on the webinterface. Fragments that are unknown (or too infrequent for statistical evaluation are marked in yellow and additional statistical information about the individual fragments can be retrieved. Please note that lazar predictions are based on neighbors and not on fragments. Fragments and their statistical significance are used - for the calculation of activity specific similarities." + for the calculation of activity specific similarities.

" # output response['Content-Type'] = "application/xml" -- cgit v1.2.3