3D QSAR Model: Interpretation

Category Paths

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

  • Models

Description

The 3D QSAR Model: Interpretation Floe is a tool for interpreting kernel-PLS models.

The model interpretation floe requires a dataset of a model obtained from using the 3D QSAR Model: Builder Floe.

Output from this floe is a single dataset containing the interpretation of the kernel-PLS models inherent within the uploaded model. The interpretation is provided in terms of the active site domain, corresponding regions of high and low volume, and interactions like hydrogen bonding, negative and positive charges, and the like. The floe also optionally outputs a ROCS query dataset based on interpretation results from ROCS-kPLS model.

Promoted Parameters

Title in user interface (promoted name)

Outputs

Interpretation Output Dataset (out): Output dataset containing kPLS model interpretation results.

  • Required

  • Type: dataset_out

  • Default: Output for 3D QSAR Model: Interpretation

Failed Dataset (failed): Output dataset of failed calculations.

  • Required

  • Type: dataset_out

  • Default: Failed Output for 3D QSAR Model: Interpretation

ROCS Query Output Dataset (query_out): Optional output dataset containing ROCS query.

  • Required

  • Type: dataset_out

  • Default: ROCS Query Output

Model Interpreter Parameters

Grid Spacing (grid_size): Grid cell dimension in angstroms.

  • Type: decimal

  • Default: 1

Generate ROCS Query (generate_query): Whether to generate ROCS query.

  • Type: boolean

  • Default: False

  • Choices: [True, False]