Release Notes

v1.0.0 February 2024

General Notice

• This is the first release of the OpenEye 3D QSAR Models Floe package.

• This package depends on OpenEye-Orionplatform==6.0.0, OpenEye-Toolkits==2023.2.3, OpenEye-Eon==2.4.1.0, and OpenEye-Snowball==0.27.0.

New Floes

• 3D QSAR Model: Builder

  • 3D QSAR Model: Builder is a tool for building models with 3D descriptors. The floe incorporates:

    1. Pose conformer generation and charge assignment.

    2. Hyperparameter optimization for ROCS®- and EON-based kernel-PLS model building.

    3. Cross-validation.

    4. Model building.

    5. Optional external validation.

• 3D QSAR Model: Predictor

  • 3D QSAR Model: Predictor is a tool for making potency predictions based on a model against an external dataset.

• 3D QSAR Model: Validation

  • 3D QSAR Model: Validation is a tool for performing validation of a model against an external dataset.

• 3D QSAR Model: Interpretation

  • 3D QSAR Model: Interpretation is a tool for interpreting kernel PLS models.