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| -rw-r--r-- | lib/report.rb | 40 |
1 files changed, 40 insertions, 0 deletions
diff --git a/lib/report.rb b/lib/report.rb index 7863707..8e26deb 100644 --- a/lib/report.rb +++ b/lib/report.rb @@ -147,12 +147,52 @@ get "/report/:id/?" do # Pre-processing of data before modelling 6.6 report.value "preprocessing", (model.class == OpenTox::Model::LazarRegression ? "-log10 transformation" : "none") + # Robustness - Statistics obtained by leave-many-out cross-validation 6.9 if prediction_model.crossvalidations crossvalidations = prediction_model.crossvalidations out = haml File.read(validation_template), :layout=> false, :locals => {:model => prediction_model} report.value "lmo", out end + # Mechanistic basis of the model 8.1 + report.value "mechanistic_basis","<html> + <head> + + </head> + <body> + <p> + Compounds with similar structures (neighbors) are assumed to have + similar activities as the query compound. For the determination of + activity specific similarities only statistically relevant subtructures + (paths) are used. For this reason there is a priori no bias towards + specific mechanistic hypothesis. + </p> + </body> +</html>" + + # A priori or a posteriori mechanistic interpretation 8.2 + 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 + 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 + 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." + # output response['Content-Type'] = "application/xml" return report.to_xml |