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:
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