3D QSAR Models Release Notes

v1.1.5 February 2025

General Notice

  • This package depends on OpenEye-Orionplatform==6.2.0, OpenEye-Toolkits==2024.2.0, and OpenEye-Snowball==0.29.1.

Floe Updates

  • 3D QSAR Model: Builder

    • A baseline 2D-GPR model is built by default and added to the output model dataset. The training set size for the 2D model is not necessarily the same as for 3D models because some molecules could be ignored in 3D model building for reasons such as failure of conformer generation, charge assignment, and so on.

  • 3D QSAR Model: Predictor

    • Prediction for the COMBO model has been updated to be the weighted average of all individual models including 2D, with their corresponding prediction confidence as weights.

  • 3D QSAR Model: Validation

    • Prediction for the COMBO model has been updated to be the weighted average of all individual models including 2D, with their corresponding prediction confidence as weights.

    • Histograms of pairwise similarities between validation and training sets have been added to the Floe Report.

  • 3D QSAR Model: Interpretation

    • A new functionality has been added to optionally generate ROCS queries for virtual screening purposes.

    • Surface colors in the output dataset have been changed to be more consistent with atom colors in Orion.

New Floes