OpenEye 3D QSAR Models - Cube Documentation

• Descriptor Calculation
  • Descriptors Calculated for Bulk Storage
  • Model Descriptors
  • PLIF IntHint
• Hyperparameter Optimization
  • Model Optimization: ROCS and Kernel-PLS Regression
• Ligand Preparation
  • Pose Generation with Flexible Overlay
  • Pose Generation with Hybrid
  • OMEGA
• Model Building
  • Model Builder: 3D Regression (Features Parameter)
  • Model Builder: 3D Regression (Features Port)
  • Model Validation: Average
• Model Interpretation
  • Generate Probe Atoms
  • Generate Probe Surfaces
• Model Prediction
  • Model Consensus Validation: 3D
  • Model Cross Validation
  • Model Predictor: 3D Regression
  • Model Predictor: Kernel-PLS Regression
• Report Generation
  • Cross Validation Statistics Report
  • External Validation Statistics Report
  • Generate KPLS Optimization report
  • Model Report
• Statistics
  • Calculate Validation Statistics
• Utility
  • Add Ref Title
  • Add Tag to Record
  • Auto Choose Pose Generation Method
  • Check Potency Data
  • Check if Stereo Specified
  • Distribute KPLS Optimization
  • Filter Records by Posit Probability
  • Find Query Molecule
  • Generate Index
  • KPLS Optimum Number of Features Merge
  • Load External Descriptors
  • Merge KPLS Optimization Records
  • Merge Records to a Vector
  • Model Reader: Molecules Information
  • Model Reader: Receptor Information
  • Model Selector
  • Pick Best Stereo Conformer
  • Pick Optimal Feature for KPLS
  • Pick Pose Generation Method
  • Pick Pose Generation Method (Port Input)
  • Probe Generation Distributor
  • Probe Generation Switch
  • Receptor Selection for Pose Mode Auto
  • Remove DU
  • Sort Records by Index
  • Split Records for Training and Test
  • Split Records from Vector