QSAR Toolbox

Toolbox 4.5 Release Notes

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Toolbox 4.5 SP1 Release Notes

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Toolbox 4.5 Getting started

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Toolbox 4.5 Installation Manual

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Toolbox 4.5 Server Manual

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Deploying the Toolbox WebServices engine   

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Step-by-step example for predicting skin sensitization potential by

making use of read-across

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Step-by-step example for predicting Ames mutagenicity by

making use of read-across

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Step-by-step example for predicting aquatic toxicity to daphnia by

using trend analysis

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Step-by-step approach for  evaluating category consistency and subsequent 

read-across

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Step-by-step example of how to build custom profiler

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Step-by-step example for building QSAR model

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Step-by-step example for predicting skin sensitization accounting for skin metabolism   

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Step-by-step example for predicting skin sensitisation accounting

for abiotic activation of chemicals

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Step-by-step example for predicting acute aquatic toxicity to fish of mixture

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Step-by-step example for predicting skin sensitization of mixture 

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Implementation of AOP workflow in Toolbox: skin sensitization

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Examples illustrating customized search (Query Tool) in Toolbox

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Example illustrating endpoint vs. endpoint correlation using ToxCast data

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Example illustrating endpoint vs. endpoint correlation for apical endpoints

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Step-by-step example for predicting acute aquatic toxicity to fish

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Automated workflow for Skin sensitization

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Standardized workflow for Skin sensitization

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Automated workflow for ecotoxicity

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Standardised workflow for ecotoxicity

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New options for grouping with metabolism

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Example for predicting skin sensitization taking into account alert performance

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Example illustrating quantitative metabolic information and related functionalities

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Example illustrating PBT scheme

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SMARTS structures search examples

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Example for Import/Export of custom databases

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Example illustrating structural similarity, new options

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Manual for creating prioritization schemes (using the Profiling Scheme Editor)

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Category elements for assessing Category consistency

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Example illustrating RAAF_Scenario1

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Example illustrating RAAF_Scenario2

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Example illustrating RAAF_Scenario3

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Example illustrating RAAF_Scenario4

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Example illustrating RAAF_Scenario5

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Example illustrating RAAF_Scenario6

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Manipulation of datamatrix

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Evaluating alert performance

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General presentation    

PowerPoint Presentation

Import/Export Data    

PowerPoint Presentation

Customized search (Query Tool) 

PowerPoint Presentation

Automated and standardized workflows      

PowerPoint Presentation

Category consitency assessment of six cyclic unsaturated hydrocarbons     

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Step-by-step example on how to predict the skin sensitisation

potential approach of a chemical by read-across based on an

analogue approach (for beginners)

Step by step example how to predict acute aquatic toxicity to Daphnia       

for the 3-ethyl-5-methyl-3-methoxyphenol by

the trend analysis approach (for beginners)

Step-by-step example of how to predict Ames mutagenicity

for a chemical by a qualitative read-across approach

(for beginners)

Step-by-step example of how to predict acute toxicity to  

Tetrahymena pyriformis by trend analysis using category

pruning capabilities (July 2016)

Step-by-step example of how to build and evaluate a category

based on mechanism of action with protein and DNA binding

(July 2016)

Step-by-step example of how to build a category for

more than one target chemicals and predict acute toxicity to fish

(July 2016)

Step-by-step example of how to evaluate an ad-hoc category

of aliphatic amines and to predict an ecotoxicological endpoint

(July 2016)

Step-by-step example of how to build a user-defined profiling

scheme (July 2016)

Step-by-step example of how to categorize an inventory by

mechanistic behaviour of the chemicals which it consists

(July 2016)

Step-by-step example of how to build a user-defined QSAR

(July 2016)

video 

Example for predicting skin sensitisation potential of

(2E,6Z)-2,6-nonadien-1-ol accounting for skin metabolism

(July 2016)

Example for predicting acute aquatic toxicity to fish of

mixture with known components (July 2016)

Example for predicting skin sensitization of mixture with

known components (July 2016)

Example for predicting acute aquatic toxicity to fish of

4-methyl-2-nitroaniline taking into account tautomerism 

(July 2016)

Example for predicting skin sensitization potential of

3,4-dinitrophenol taking into account tautomerism

(July 2016)

Example for predicting repeated dose toxicity of

2,3-dimethylaniline (July 2016)

Example for how to use the Toolbox AOP workflow for

Skin Sensitization (July 2016)

Example illustrating functionalities of Query Tool

(July 2016)

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Example for predicting skin sensitisation potential of a

chemical using skin sensitization data extracted

from ECHA CHEM database (July 2016)

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Example for predicting acute aquatic toxicity

to fish of Dodecanenitrile (CAS 2437-25-4) taking into

account tautomerism (July 2016)

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Example for types of endpoint vs. endpoint

correlations using ToxCast and other endpoint data

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Example for predicting the carcinogenicity potential of
1-(2-hydroxyethyl)-1-nitrosourea (CAS 13743-07-2)
by filtering with Ames experimental data

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Example for predicting skin sensitisation potential of

eugenol (97-53-0) using a new categorization tool

taking into account its abiotic activation

Example for predicting developmental and

reproductive toxicity of Diuron (CAS 330-54-1)

based on DART categorization tool and DART SAR model

Toolbox 3.4 Standalone Installation 

Toolbox 3.4 Client-Server Installation                    

Toolbox 3.4 Client-Server configuration manual                

Toolbox 3.4 Database Migration Tool

Toolbox 3.4 Release Notes Standalone  

What's new in TB 3.4

Firebird RDBMS Installation

Getting Started

Getting Started Quick Reference 

Grouping Chemicals 

Grouping Chemicals For Acute Aquatic Toxicity

(July 2013)                

Grouping Chemicals For Genotoxic Carcinogenicity

(July 2013)     

IUCLID 5 Import Export via WebServices  

Guidance on importing databases into Toolbox

Guidance on exporting data from Toolbox

Explanation of SAR results for Skin and Eye Irritation       

Corrosion        

Tips and Tricks