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Software Tools used in Computation Toxicology

There are a plethora of software tools for in silico computational toxicology with new tools and new versions of existing tools being released almost on an annual basis. 

 

Many of these resources are freely available while others are commercial tools. Each has its strengths and weaknesses. We pride ourselves on our knowledge of utilising the best software relevant to the task. 

 

In order to keep up to date with the latest software packages, we have created a resource library where there are links to download or bookmark the free software packages and links to the websites of the commercial packages.  The database also includes useful papers, presentations and regulatory guidance.

To access the library please click the button below and then click Sign Up on our eLearning page for free access:

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Free software tools we use for computational toxicology

OECD QSAR Toolbox

Read-across, toxicity database, trend analysis, structural similarity + more

Illustrated in our NAMs training course

COSMOS NG

Toxicity database specialising in cosmetics industry

Illustrated in our NAMs training course

OPERA

Range of (Q)SAR models

Illustrated in our NAMs training course

EPA Dashboard + GenRA

(Q)SAR, toxicity database and read-across

Illustrated in our NAMs training course

I.C.E.

(Q)SAR, toxicity database, PBK modelling

Illustrated in our NAMs training course

T.E.S.T

Range of (Q)SAR models

Illustrated in our NAMs training course

Danish (Q)SAR Models

Range of (Q)SAR models

Illustrated in our NAMs training course

VEGA

Range of (Q)SAR models

Illustrated in our NAMs training course

Data Warrior

Chemical data visualisation for multi-dimensional data

Not included in our NAMs training course

Danish (Q)SAR Database

Toxicity database

Illustrated in our NAMs training course

JANUS

QSAR for PBT

Illustrated in our NAMs training course

ChemSpider

Naming to structure confirmation and physchem database

Illustrated in our NAMs training course

Commercial software tools we use for computational toxicology

ACD/Percepta

Physchem, ADME and toxicity (Q)SAR

Leadscope (Instem)

Toxicity (Q)SAR

ACD/Name

Chemical Naming

ChemTunes.ToxGPS

(Q)SAR, toxicity database, metabolite prediction and read-across

ACD/MetaSense

Metabolite predictions

KNIME

Workflow automation

ACD/ChemWorkbook

chemical drawing and databasing

Commercial Software

Illustrations of commercial software are not included in our NAMs course

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