Reporting

How to:

How to prepare a report from prediction output?

The header of each Prediction Module has a special reporting toolbar in the right corner. These tools enable you to save the module output that you see on the screen in the form of an appropriately formatted text document:

• "PDF report" is the most common option that generates a complete PDF document to be saved on your computer, involving all information from the module along with the timestamp, version of the software used for calculation, and algorithm settings where applicable.
• "Copy to clipboard" option can be useful if you want to embed the prediction output into your own document. HTML-formatted module output is stored in system clipboard and can then be pasted into any text processing software that supports HTML input (such as Microsoft Word).

How to generate prediction reports for multiple molecules?

If you want prediction reports to be automatically generated for multiple molecules at once, first make sure that all relevant compounds have been included into a project (see How to import data into a new project).
Then, if you are interested in full reports from a particular Prediction Module, select your Project in the Data Source panel, navigate to the respective module, and select "Batch PDF reports" option. This will prompt you for a location on your computer and generate a bundle containing separate PDF reports for each individual compound in the project.
Alternatively, if you do not need full calculation details, but prefer a simple tabular view of numerical prediction results for a set of properties, calculate these properties in Spreadsheet View and select Reports > Report from Spreadsheet toolbar command.

FAQ

What types of reports are available?

• Most modules offer a single 'Standard' type of report that simply collects all the same information that is shown on screen.
• Modules that present graphical dependences of calculated properties on certain input parameters (e.g., LogD, LogS vs pH) provide an additional option to control the level of detail in the output - whether the full data tables used to generate the graphical plots should also be included in the report
• Some modules may offer specialized report types, e.g. Impurity Profiling Suite has dedicated reports to assist with regulatory submissions
• Select modules can generate QPRF reports (see below)

What are QPRF reports?

QPRF stands for QSAR Prediction Reporting Format. Reports of this type are prepared according to a harmonized template developed by European Commission Joint Research Centre for assessment of predictions made by the given model for a specific chemical. QPRF reports are closely related to QMRF (QSAR Model Reporting Format) documents that are designed to indicate compliance of the model with OECD validation principles. QPRFs are analogous documents aiming to demonstrate adequacy of individual model predictions and their suitability for regulatory purposes rather than reliability of the model in general.
In Percepta, QMRFs are currently available, and the corresponding QPRF reports can be generated for the following models:

• ACD/LogP GALAS (QMRF)
• ACD/LogS₀ GALAS (QMRF)
• Mutagenicity (Ames Test) (QMRF)