Description

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.

References
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.

Input

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

Output

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.

Disclaimer

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

https://isaferat.kreatis.eu/