QSAR Toolbox 4.1

 

QSAR_Start Up _icon _yellow   Release Documents 

 

Toolbox 4.1 Release Notes     

 

pdf

 

Toolbox 4.1 Installation Manual

 

pdf

 

Toolbox 4.1 Getting started - Quick reference guide   

 

pdf

 

Deploying the Toolbox WebServices engine   

 

pdf

 

 

QSAR_Start Up _icon _yellow   Tutorials 

 

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

making use of read-across

 

pdf

 

Step-by-step example for predicting Ames mutagenicity by

making use of read-across

 

pdf

 

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

using trend analysis

 

pdf

 

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

read-across

 

pdf

 

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

 

pdf

 

Step-by-step example for building QSAR model

 

pdf

 

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

 

pdf

 

Step-by-step example for predicting skin sensitisation accounting

for abiotic activation of chemicals

 

pdf

 

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

 

pdf

 

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

 

pdf

 

Implementation of AOP workflow in Toolbox: skin sensitization

 

pdf

 

Examples illustrating customized search (Query Tool) in Toolbox

 

pdf

 

Example illustrating endpoint vs. endpoint correlation using ToxCast data

 

pdf

 

Example illustrating endpoint vs. endpoint correlation for apical endpoints

 

pdf

 

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

 

pdf

 

Automated workflow for Skin sensitization

 

pdf

 

Standardized workflow for Skin sensitization

 

pdf

 

Automated workflow for ecotoxicity

 

pdf

 

Standardised workflow for ecotoxicity

 

pdf

 

New options for grouping with metabolism

 

pdf

 

Example for predicting skin sensitization taking into account alert performance

 

pdf

 

Example illustrating quantitative metabolic information and related functionalities

 

pdf

 

Example illustrating PBT scheme

 

pdf

 

SMARTS structures search examples

 

pdf

 

Example for Import/Export of custom databases

 

pdf

 

Example illustrating structural similarity, new options

 

pdf

 

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

 

pdf

 

 

QSAR_Start Up _icon _yellow   Presentations

 

General presentation    

 

PowerPoint Presentation

 

Import/Export Data    

 

PowerPoint Presentation

 

Customized search (Query Tool) 

 

PowerPoint Presentation

 

Automated and standardized workflows      

 

PowerPoint Presentation

 

 

 

Archive

 

 

QSAR_Start Up _icon _yellow   Toolbox 3.4 Tutorials 

 

 

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)

                            
pdf    video 

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)

 

pdf    

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

for a chemical by a qualitative read-across approach

(for beginners)

 

pdf    

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

Tetrahymena pyriformis by trend analysis using category

pruning capabilities (July 2016)

 

pdf   video 

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

based on mechanism of action with protein and DNA binding

(July 2016)

 

pdf       video 

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

more than one target chemicals and predict acute toxicity to fish

(July 2016)

 

pdf      

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

of aliphatic amines and to predict an ecotoxicological endpoint

(July 2016)

 

pdf    

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

scheme (July 2016)

 

pdf   video 

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

mechanistic behaviour of the chemicals which it consists

(July 2016)

 

pdf    

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

(July 2016)

 

pdf  

video 

 

Example for predicting skin sensitisation potential of

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

(July 2016)

 

pdf  

Example for predicting acute aquatic toxicity to fish of

mixture with known components (July 2016)

 

pdf  

Example for predicting skin sensitization of mixture with

known components (July 2016)

 

pdf  

Example for predicting acute aquatic toxicity to fish of

4-methyl-2-nitroaniline taking into account tautomerism 

(July 2016)

 

pdf  

Example for predicting skin sensitization potential of

3,4-dinitrophenol taking into account tautomerism

(July 2016)

 

pdf  

Example for predicting repeated dose toxicity of

2,3-dimethylaniline (July 2016)

 

pdf  

Example for how to use the Toolbox AOP workflow for

Skin Sensitization (July 2016)

 

pdf  

Example illustrating functionalities of Query Tool

(July 2016)

 

pdf

 

Example for predicting skin sensitisation potential of a

chemical using skin sensitization data extracted

from ECHA CHEM database (July 2016)

 

pdf

 

Example for predicting acute aquatic toxicity

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

account tautomerism (July 2016)

 

pdf

 

 

 

Example for types of endpoint vs. endpoint

correlations using ToxCast and other endpoint data

 

pdf

 

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

 

pdf

 

Example for predicting skin sensitisation potential of

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

taking into account its abiotic activation

 

pdf  

Example for predicting developmental and

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

based on DART categorization tool and DART SAR model

pdf  

 

 

 

QSAR_Start Up _icon _yellow   Toolbox 3.4 Installation Manuals

 

 

Toolbox 3.4 Standalone Installation 

                        

pdf   

Toolbox 3.4 Client-Server Installation                    

 

pdf

Toolbox 3.4 Client-Server configuration manual                

 

pdf

Toolbox 3.4 Database Migration Tool

 

pdf

Toolbox 3.4 Release Notes Standalone  

 

pdf

What's new in TB 3.4

 

pdf

Firebird RDBMS Installation

 

pdf

 

 

QSAR_Start Up _icon _yellow   Toolbox 3.4 User Manuals

 

Getting Started

                        

pdf   

Getting Started Quick Reference 

 

pdf

Grouping Chemicals 

 

pdf

Grouping Chemicals For Acute Aquatic Toxicity

(July 2013)                

 

pdf

Grouping Chemicals For Genotoxic Carcinogenicity

(July 2013)     

 

pdf

IUCLID 5 Import Export via WebServices  

 

pdf

Guidance on importing databases into Toolbox

 

pdf

Guidance on exporting data from Toolbox

 

pdf
 

Explanation of SAR results for Skin and Eye Irritation       

Corrosion        

 

pdf
 

Tips and Tricks

 

pdf