3D QSAR Model: Predictor

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Models


The 3D QSAR Model: Predictor Floe is a tool for making potency predictions based on a model that was built previously.

Making model predictions using this floe requires two datasets: (1) a dataset of a model with stored receptors and reference molecules, if any, obtained from using the 3D QSAR Model: Builder Floe and (2) a dataset of molecules to make predictions for.

Output from this floe is a single dataset containing the model predictions, along with 3D conformers.

Promoted Parameters

Title in user interface (promoted name)

3D Conformer Parameters

Use Input 3D (use_input_3d): Whether to use 3D input structures. Flag will be ignored for molecules without 3D input structures.

  • Type: boolean

  • Default: True

  • Choices: [True, False]

Charge Method Parameters

Charge Type (method_type): Charge assignment method.

  • Type: string

  • Default: am1bcc

  • Choices: [‘am1bcc’, ‘mmff’, ‘current_charges’]