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iSafeRat MechoA

Publisher: OneAngstrom

Updated: August 30, 2021

Latest version

Windows: 2.0.0 on SAMSON 2.0.0

Free element

No credit card required

iSafeRat MechoA

Publisher: OneAngstrom

Updated: August 30, 2021

Latest version:

- Windows: 2.0.0 on SAMSON 2.0.0

Predict mechanisms of toxic action of molecules.


Mechanisms of Action (MechoA) scheme use the molecular structure of a substance to determine the MechoAs of the parent substance and its major metabolites, if they are identified, i.e. the first key events in the Adverse Outcome Pathway (AOP). Using a decision tree based on 2D and 3D structural alerts, the model classifies the substances into 6 major classes (e.g. pro-activity). These classes are further divided in a total of 25 subclasses (e.g. metabolism to reactive compounds). The model has been trained mainly with fish and rodent toxicity data, but also on other species. Therefore, the MechoA model can discern the differences found in toxicity between these species, uniting toxicology and eco-toxicology using the same classification.

Sometimes, in vivo testing is not the gold standard due to technical issues and it would be a better option to use in silico approaches to predict toxicity. Then MechoAs would help to make a reliable use of these methods, focussing on the right AOP. MechoAs can also provide mechanistic understanding to empirical results thus strengthening the risk assessment.

Bauer, F.J.; Thomas, P.C.; Fouchard, S.Y.; Neunlist, S.J.M. A New Classification Algorithm Based on Mechanisms of Action. Comput. Toxicol., 2018, 5, 8-15.
Bauer, F.J.; Thomas, P.C.; Fouchard, S.Y.; Neunlist, S.J.M. High-accuracy prediction of Mechanisms of Action using structural alerts. Comput. Toxicol., 2018, 7, 36-45.


You only need to enter the SMILES code of your substance to determine its MechoAs.


Prediction of MechoAs for the substance with details on the mechanisms. A substance can have several MechoAs, which can be identical or different among species.


iSafeRat® MechoA tool v1.0 is the intellectual property of KREATIS SAS. Any work reporting the results generated using this tool should include the following citation:
iSafeRat® MechoA tool v1.0 by KREATiS SAS.

For more information

iSafeRat MechoA is an extension for SAMSON,
the integrated platform for molecular design.

To use iSafeRat MechoA:

1. Create your free account and choose a molecular design plan
2. Download and install SAMSON on your computer
3. Come back to this page to add the extension to your account

When you restart SAMSON, the extension will be automatically installed
and will be usable directly from within SAMSON.