A detailed information about all the fields can be found in the Models section for QsarDB data format.

Create a new model

In order to add models to the archive, we need at least one property and descriptor defined in the archive. To create a model click New, which opens the new model dialog.

  • Id attribute is mandatory and if possible should be easy to link with model the article (e.g. Eq.9, Table.2, etc). This is the only attribute that can not be edited later.
  • Name attribute is also mandatory and should give short description about model.
  • Property shows which property (y-variable) is used for modelling.
  • PMML is used to specify model in Predictive Model Markup Language

Simple Multiple Linear Regression models can be added by clicking MLR, but PMML files for more complex model types (examples) should be made elsewhere and added to the model by using Attach button.

Model information

Select descriptors

In the MLR dialog click Add descriptor and select all the descriptors that go to the model and click OK. In this example, we only have one descriptor (HDCA2) in the model.

Select descriptors

Add coefficients

Finally, add right coefficients and click Apply. In this example, coefficient for Intercept is -3.71 and for HDCA2 is -2.56.

Add coefficients

Descriptors Predictions