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BROOD, v2.0.0
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BROOD v2.0
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Front Matter
Introduction
Installation and Platform Notes
Licenses
General Installation
Linux/Unix
Windows
Mac OS X
Open MPI
Using Open MPI
Troubleshooting
Open MPI License
Graphical Interface
Overview
Welcome Screen
Task Menu
Edit Menu
Preference Menu
File Menu
Query Editing
Build a Query Task
Load a Molecule
Load a Protein
Property Examination
Fragment Selection
Color Force-Field
Attachment Points
Query Editing Tools
Color-Atom Tool
Color-Constraint Tool
Adding Constraints
Custom-Constraints
Substructure Editor
Substructure Browser
Custom Substructure Selection
Custom-Constraint Table
Protein Visibility
Running a BROOD Search
Run Brood Task
Loading Queries From Session
Loading Recent Queries
Loading Saved Queries
Query Details Reporting
Adding a Protein to a Query
Protein Visibility
Optional Property Filtering
Loading Recent Filters
Loading Saved Filters
Filter Property Quick-View
BROOD Search Parameters
Advanced Parameter Access
Output Prefix
Quick Search
Require Rings
Search Type
Output Directory
CSV File Creation
Run BROOD Search
Advanced: Database
Advanced: Database Navigation
Advanced: Dots
Advanced: MPI
Advanced: Other
Advanced: Hitlist Size
Advanced: Update Frequency
Advanced: Output Format
Advanced: Other Output
While the Search Runs
Intermediate Results
Opening the New Hitlist
Results Depictions
Results Output
Results Status
Property Profile Design
Property Filter Task
Database and Hitlist Filtering
Reference Query
Recent Reference Queries
Default Filters
Property Histograms
Drag and Drop Filtering
Value-based Filtering
Reading the Histograms
Filter Interdependence
Boolean Filters
Saving a Database Filter
Database Filter Dialog
Saving a Filtered Hitlist
Filtered Hitlist Dialog
Viewing Saved Results
View Results Task
Loading Recent Results
Loading Saved Results
Viewing Multiple Results
Results Hierarchy Browser
Results Viewer Introduction
Results Viewer Control Panel
Query and Cluster-Heads
Molecular Navigation
Left-Right Cluster Navigation
Query-Ligand Overlay
Query Display
The Active Ligand (Blue Box)
Protein Display
Hydrogen-Bonds
Multi-Structure View
Number of Structures
2D/3D View
Property View
Property Detachment
Activity Belief Model
Calculated Properties
Cluster Drill-Down
Cluster View and Navigation
Adding Favorites
Viewing Favorties
Removing Favorites
Saving Favorties
Deleting Molecules
Recovering Deleted Molecules
HotKeys
Protein Surface Display
Usage
Getting Started
Command Line Interface
Help
Simple Help
Complete Help
Required Parameters
Optional Parameters
Example Executions
Molecular File Formats
External Files
Input Files
Query Files
Fragment Database
Example Fragment Files
Output Files
Info File
Param File
Log File
Report File
Hitlist File
Viewing Results
Getting Started
Command Line Interface
Required Parameters
Optional Parameters
Database Preparation
Theory
Usage
Getting started
Help
Command-Line Parameters
Example Executions
Theory
Bioisosteric Searching
Classes of Bioisosteres
Database Generation
Release Notes
BROOD v2.0
New Features
BROOD v1.1.2
BROOD v1.1.1
BROOD v1.1
BROOD v1.0.1
BROOD v1.0
BROOD v0.9 beta 2
BROOD v0.9 beta 1
Bibliography
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