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Publication of computation toxicology article by KREATiS on MechoAs

High-accuracy prediction of mechanisms of action using structural alerts

June 27, 2018

Our own Franklin Bauer and Paul Thomas have just had an article published by Elsevier on computational toxicology. You may contact Kreatis to obtain a FREE PDF copy of the full article.

Highlights

• A new method to predict MechoAs from the structure has been developed.

• This method is a decision tree using structural alerts.

• It achieves >91% correct classifications for both training and validation sets.

• It is applicable to both mammal and aquatic toxicology, for organic chemicals.

• This method has been implemented in a freely accessible online tool (IsafeRat online)

 

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KREATiS, Knowledge & research in environment and toxicology in silico

Knowledge & research in environment and toxicology in silico