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« LigandScout 3.1 Overview
1. Help Overview
2. Introduction to LigandScout
2.1 What's New in LigandScout 3?
2.2 Installing and Starting LigandScout
2.3 Visual Semantics
2.4 LigandScout Graphical User Interface
3. File Handling, Data Management and Networking
3.1 Importing and Exporting Files
3.2 Retrieving PDB Complexes Online
3.3 Local and Shared Repository
3.4 Sessions
3.5 Networking
4. LigandScout Perspectives
4.1 Basic User Interface Modules
4.2 Structure-Based Modeling Perspective
4.3 Ligand-Based Modeling Perspective
4.4 Alignment Perspective
4.5 Screening Perspective
5. Introduction to Pharmacophore Modeling
5.1 Pharmacophore Modeling
5.2 Pharmacophore Feature Definitions
5.3 Editing a Pharmacophore Model
6. Structure-Based Pharmacophore Design
6.1 Structure-Based Pharmacophores
6.2 Creating Structure-Based Pharmacophores
7. Pharmacophore Alignment
7.1 Aligning Pharmacophores and Molecules
7.2 Shared Feature Pharmacophore
7.3 Merged Feature Pharmacophore
8. Ligand-Based Pharmacophore Design
8.1 Ligand-Based Pharmacophores
8.2 Creating Ligand-Based Pharmacophores
9. Virtual Screening
9.1 Virtual Screening in LigandScout
9.2 Preparing a Pharmacophore for Virtual Screening with External Applications
10. LigandScout Settings: Preferences
10.1 Structure-Based Modeling Settings
10.2 Ligand-Based Modeling Settings
10.3 Chemistry Settings
10.4 Library Screening Settings
10.5 Alignment Settings
10.6 Rendering Settings
10.7 Program and Network Settings
A. Appendix
A.1 LigandScout Menu Reference
A.2 LigandScout Icons Reference
A.3 LigandScout Keyboard Shortcuts
A.4 LigandScout Mouse Bindings
A.5 Network Administrator Guide
A.6 Command Line Usage
A.7 Scoring Function
A.8 Calculation of MMFF94 Binding Enthalpies
A.9 Primary Literature
Index

LigandScout Mouse Bindings

All Views and Panels

Mouse Button Activity Effect
LEFT click Select single element
LEFT double click Extend selection to whole element;
Macromolecule View : Select whole macromolecule;
Active Site View : Select whole ligand, amino acid, or pharmacophore
SHIFT+LEFT press 2D and 3D View: Box selection Hierarchy View, Select consecutive elements
CTRL+LEFT click Expand selection: Select individual elements

3D View

Mouse Button Activity Effect
LEFT press Rotate
LEFT click Select single element
MIDDLE/WHEEL press or scroll Zoom in or out
RIGHT press Translate

3D Alignment Perspective

For the following interactions it is assumed that at least one element was highlighted (yellow).
Mouse Button Activity Effect
ALT+SHIFT+LEFT press Rotate, but alter coordinates of the selected elements
ALT+SHIFT+RIGHT press Translate, but alter coordinates of the selected elements
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Page designed & authored by G. Wolber