OEDocking TK

• Front Matter
• Introduction
  • Welcome to the Docking Toolkit documentation
  • Getting Started

Docking Theory

• Receptors
  • Receptor I/O
  • Creating a Receptor
  • Contents of a Receptor
    • Protein Structure
    • Negative Image
    • Bound Ligand
    • Extra Molecules
    • Constraints
• Scoring
  • Choosing a scoring function
  • Initialization
  • Scoring Poses
  • Annotating
  • Optimizing
  • Sorting Poses
  • Command Line Interface
  • Scoring Function Implementations
    • Shapegauss
    • PLP
    • Chemscore
    • Chemgauss3
    • Chemgauss4
    • Chemical Gaussian Overlay
• Docking
  • Scoring Functions and Search Resolution
    • Hybrid Method
  • Initialization
  • Docking Molecules
  • Scoring Molecules
  • Annotating
  • Docking Algorithm

API

• OEDocking Classes
• OEDocking Constants
• OEDocking Functions

Release Notes

• DockingTK 1.1.1
• DockingTK 1.1.0
• DockingTK 1.0.0

Bibliography

• Bibliography