Several artificial neural networks were implemented and evaluated. Best network's architecture was selected on the basis of the AUC analysis. Later on, Integrated Gradients (IG) was used to attribute the network's decisions to the learned input. The performance of IG using different baselines was evaluated. IG identifies a number of already known toxicophores listed in the literature.
Klíčová slova
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Klíčová slova v angličtině
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Rozsah průvodní práce
52 p.
Jazyk
AN
Anotace
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Anotace v angličtině
Several artificial neural networks were implemented and evaluated. Best network's architecture was selected on the basis of the AUC analysis. Later on, Integrated Gradients (IG) was used to attribute the network's decisions to the learned input. The performance of IG using different baselines was evaluated. IG identifies a number of already known toxicophores listed in the literature.