• Toolkit Version 2023.1
    • 2023.1 Highlights
      • OEToolkits 2023.1.1
      • OEToolkits 2023.1.0
      • General Notices
    • Detailed Release Notes 2023.1
      • OEChem TK 3.4.0.1
      • OEChem TK 3.4.0.0
      • OESystem TK 3.3.1
      • OEPlatform TK 3.3.1
      • OEDepict TK 2.5.2
      • OEDocking TK 4.2.1
      • FastROCS TK 2.2.4
      • Grapheme TK 1.4.7
      • GraphSim TK 2.5.6
      • Lexichem TK 2.8.1
      • OEMedChem TK 1.2.0
      • MolProp TK 2.6.2
      • OEFF TK 2.5.2.1
      • OEFF TK 2.5.2.0
      • Omega TK 4.2.2
      • Quacpac TK 2.2.2
      • Shape TK 3.6.0
      • Sitehopper TK 2.0.3
      • Spicoli TK 1.5.6
      • Spruce TK 1.5.2
      • Szmap TK 1.6.6
      • Szybki TK 2.6.0.1
      • Szybki TK 2.6.0.0
      • Zap TK 2.4.5
    • Recent Release History
      • Release Highlights 2022.2
      • Release Highlights 2022.1
      • Release Highlights 2021.2
    • Previous Release History
      • Release Highlights 2021.1
      • Release Highlights 2020.2
      • Release Highlights 2020.1
      • OEToolkits 2019.Oct
      • OEToolkits 2019.Apr
      • OEToolkits 2018.Oct
      • OEToolkits 2018.Feb
      • OEToolkits 2017.Oct
      • OEToolkits 2017.Jun
      • OEToolkits 2017.Feb
      • OEToolkits 2016.Oct
      • OEToolkits 2016.Jun
      • OEToolkits 2016.Feb
      • OEToolkits 2015.Oct
      • OEToolkits 2015.Jun
      • OEToolkits 2015.Feb
      • OEToolkits 2014.Oct
      • OEToolkits 2014.Jun
      • OEToolkits 2014.Feb
      • OEToolkits 2013.Oct
      • OEToolkits 2013.Jun
      • OEToolkits 2013.Feb
      • OEToolkits 2012.Oct
      • OEToolkits 2012.Jun
      • OEToolkits 2012.Feb
      • OEToolkits 2011.Oct
      • OEToolkits 2011.1
      • OEToolkits 1.7.4
      • OEToolkits 1.7.2
      • OEToolkits 1.7.1
      • OEToolkits 1.7.0
  • Introduction
    • Toolkit API
    • Release Cycle
  • Getting Started with OpenEye Python
    • License for OpenEye Toolkits
    • Installation
      • Prerequisites
      • GPU Prerequisites
      • GPU-Related Requirements
      • Installing Python on macOS and Linux
      • Linux & macOS
      • Windows
      • Uninstallation
    • How to Develop with the OpenEye Python Toolkit in PyCharm
      • Create a New Project
      • Adding the OpenEye Python Toolkit to Your Project as a Package
      • Adding a module to your project
    • How to Import the Toolkits
    • Legal Notices
      • Copyright and Trademarks
      • Sample Code
      • Citation
      • Technology Licensing
  • Informatics and Modeling Toolkits
    • OEChem TK
      • Introduction
      • Theory
      • Examples
      • API
      • Release History
    • OEDepict TK
      • Introduction
      • Theory
      • Examples
      • API
      • Appendices
      • Release History
    • OEDocking TK
      • Introduction
      • Theory
      • OEDocking Examples
      • OEModels Examples
      • API
      • Release History
    • FastROCS™ TK
      • Introduction
      • FastROCS vs ROCS
      • Installation
      • FastROCS Architecture
      • Examples
      • Tutorials
      • API
      • Release History
    • OEFF TK
      • Theory
      • OEFF Examples
      • OEFF API
      • Release History
    • Grapheme™ TK
      • Introduction
      • Theory
      • Examples
      • Preliminary API
      • API
      • Release History
    • GraphSim TK
      • Introduction
      • Theory
      • GPU Fast Fingerprints
      • Examples
      • API
      • Release History
    • Lexichem TK
      • Theory
      • Examples
      • API
      • Release History
    • OEMedChem TK
      • Introduction
      • Theory
      • Examples
      • API
      • Release History
    • MolProp TK
      • Theory
      • Examples
      • API
      • Release History
    • Omega TK
      • Theory
      • GPU-Omega
      • OMEGA Examples
      • API
      • Release History
    • Quacpac TK
      • Theory
      • Examples
      • API
      • Preliminary API
      • Release History
    • Shape TK
      • Theory
      • Examples
      • API
      • Preliminary API
      • Deprecated API
      • Release History
    • SiteHopper TK
      • Introduction
      • GPU-Related Requirements
      • Examples
      • Preliminary OESiteHopper API
      • Release History
    • Spicoli TK
      • Theory
      • API
      • Release History
    • Spruce TK
      • Introduction
      • Theory
      • Iridium
      • Examples
      • OESpruce API
      • Preliminary OESpruce API
      • Release History
    • Szmap TK
      • Introduction
      • Theory
      • Examples
      • API
      • Release History
    • Szybki TK
      • Theory
      • API
      • Preliminary API
      • Examples: Working with Szybki TK
      • Release History
    • Zap TK
      • Theory and Examples
      • API
      • Release History
  • Glossary
  • Bibliography
Toolkits--python
  • All OpenEye Documentation »
  • Contents »
  • Informatics and Modeling Toolkits »
  • OEDocking Toolkit 4.2.1.1 »
  • Theory

Theory¶

  • Receptors
    • Creating a Receptor
    • Contents of a Receptor
      • Negative Image
      • Constraints
  • Scoring
    • Scoring Function Implementations
      • Shapegauss
      • PLP
      • Chemscore
      • Chemgauss3
      • Chemgauss4
      • Chemical Gaussian Overlay (CGO)
  • Docking
    • Scoring Functions and Search Resolution
      • Hybrid Method
    • Initialization
    • Docking Molecules
    • Scoring Molecules
    • Docking Algorithm
  • Pose Prediction
    • A note on stereo - isomerisms and chirality
    • POSIT Algorithm
    • ShapeFit Method
      • Using the Bound Ligand
      • On Clashes
  • Using Multiple Receptors
  • Receptor Flexibility
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© Copyright 2023, Cadence Design Systems, Inc. (Cadence). Last updated on Sep 19, 2023.