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software for toxicology

Applications: chemical safety and risk assessment

There are a plethora of software tools for in silico computational toxicology with new 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 utilizing 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 and sign up for free access:


While we extensively use and offer training on the free tools, sometimes we need to use commercial software. 


Typically, we use ACD/Labs' Percepta for prediction of physicochemical properties as it is known as a world leader in this area. We also use some Percepta for genotoxicity and ADMET endpoints too. For chemical nomenclature and chemical drawing we use ACD/Name and ACD/ChemSketch


Knime is extremely useful for workflows and SIMCA from Umetrics for statistical applications.


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